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

C29H24N4O4S2 — CID 121461710

IUPAC2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIInChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)
InChIKeyJXSFBKRZYZNXNV-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.48
Rot. Bonds8

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

2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461710) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461710
Molecular FormulaC29H24N4O4S2
Molecular Weight556.67 g/mol
Exact Mass556.12
IUPAC Name2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIInChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)
InChIKeyJXSFBKRZYZNXNV-UHFFFAOYSA-N
XLogP5.48
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461710) is 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1.
What is the InChIKey of 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JXSFBKRZYZNXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37).
What are the key properties of 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).