InChI=1/C28H20N4O3S/c1-19-27(26(33)17-14-20-12-15-23(16-13-20)32(34)35)36-28(29-19)31-25(22-10-6-3-7-11-22)18-24(30-31)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+

Advertisements

1 hit(s) found in 0.17 seconds
Search term: IPRWXFAJXPKDLK-SAPNQHFABL
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	4754858
Empirical Formula:	C₂₈H₂₀N₄O₃S
Molecular Weight:	492.5484
Nominal Mass:	492 Da
Average Mass:	492.5484 Da
Monoisotopic Mass:	492.125611 Da

Systematic Name:

(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one

SMILES:

[O-][N+](=O)c1ccc(cc1)\C=C\C(=O)c2sc(nc2C)n3nc(cc3c4ccccc4)c5ccccc5

InChI:

InChI=1/C28H20N4O3S/c1-19-27(26(33)17-14-20-12-15-23(16-13-20)32(34)35)36-28(29-19)31-25(22-10-6-3-7-11-22)18-24(30-31)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+

InChIKey:

IPRWXFAJXPKDLK-SAPNQHFABL

Std. InChI:

InChI=1S/C28H20N4O3S/c1-19-27(26(33)17-14-20-12-15-23(16-13-20)32(34)35)36-28(29-19)31-25(22-10-6-3-7-11-22)18-24(30-31)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+

Std. InChIKey:

IPRWXFAJXPKDLK-SAPNQHFASA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	7.56	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.56	ACD/LogD (pH 7.4):	7.56
ACD/BCF (pH 5.5):	328854.31	ACD/BCF (pH 7.4):	328854.31
ACD/KOC (pH 5.5):	309488.47	ACD/KOC (pH 7.4):	309488.47
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	121.84 Å²
Index of Refraction:	1.684	Molar Refractivity:	143.04 cm³
Molar Volume:	376.6 cm³	Polarizability:	56.7 10^-24cm³
Surface Tension:	55.5 dyne/cm	Density:	1.3 g/cm³
Flash Point:	392.3 °C	Enthalpy of Vaporization:	105.87 kJ/mol
Boiling Point:	725 °C at 760 mmHg	Vapour Pressure:	7.15E-21 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 2.43E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001159
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -18.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   2.9477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6460
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2838
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.24E-011 Pa (2.43E-013 mm Hg)
  Log Koa (Koawin est  ): 24.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+004 
       Octanol/air (Koa) model:  1.37E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9280 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 139.5880 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.2E+007
      Log Koc:  7.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.373 (BCF = 2359)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+017  hours   (5.156E+015 days)
    Half-Life from Model Lake :  1.35E+018  hours   (5.625E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12e-007       1.75         1000       
   Water     1.72            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 5.73e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 4, 0, 0, 0, 3, 15, 0, 3, 28, 3, 1, 1, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.23
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00