2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C30H25FN4O4S2 — CID 163407850

IUPAC2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc(S(N)(=O)=O)cc3F)c2)cc1
InChIInChI=1S/C30H25FN4O4S2/c1-17-5-7-18(8-6-17)20-3-2-4-22(13-20)27-24(14-21-11-12-23(15-25(21)31)41(32,38)39)28(19-9-10-19)35(34-27)30-33-26(16-40-30)29(36)37/h2-8,11-13,15-16,19H,9-10,14H2,1H3,(H,36,37)(H2,32,38,39)
InChIKeyHIUGMTUCXPGEDA-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.92
Rot. Bonds8

About 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163407850) has the molecular formula C30H25FN4O4S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID163407850
Molecular FormulaC30H25FN4O4S2
Molecular Weight588.69 g/mol
Exact Mass588.13
IUPAC Name2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc(S(N)(=O)=O)cc3F)c2)cc1
InChIInChI=1S/C30H25FN4O4S2/c1-17-5-7-18(8-6-17)20-3-2-4-22(13-20)27-24(14-21-11-12-23(15-25(21)31)41(32,38)39)28(19-9-10-19)35(34-27)30-33-26(16-40-30)29(36)37/h2-8,11-13,15-16,19H,9-10,14H2,1H3,(H,36,37)(H2,32,38,39)
InChIKeyHIUGMTUCXPGEDA-UHFFFAOYSA-N
XLogP5.92
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461831
CID 140913159
CID 140913159
CID 140913306
CID 140913306
4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
CID 139318955
CID 140913261
CID 140913261
2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139319158
2-[5-cyclohexyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335770
CID 145116484
CID 145116484
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568282
CID 162309654
CID 162309654
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457783

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 163407850) is 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc(S(N)(=O)=O)cc3F)c2)cc1.
What is the InChIKey of 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HIUGMTUCXPGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4S2/c1-17-5-7-18(8-6-17)20-3-2-4-22(13-20)27-24(14-21-11-12-23(15-25(21)31)41(32,38)39)28(19-9-10-19)35(34-27)30-33-26(16-40-30)29(36)37/h2-8,11-13,15-16,19H,9-10,14H2,1H3,(H,36,37)(H2,32,38,39).
What are the key properties of 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 588.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).