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

C30H25FN4O4S2 — CID 121461842

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

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461842) has the molecular formula C30H25FN4O4S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121461842
• Molecular Formula: C30H25FN4O4S2
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.13
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
• InChI: InChI=1S/C30H25FN4O4S2/c31-25-13-10-21(16-23(25)20-4-2-1-3-5-20)28-24(14-18-8-11-22(12-9-18)41(32,38)39)27(15-19-6-7-19)35(34-28)30-33-26(17-40-30)29(36)37/h1-5,8-13,16-17,19H,6-7,14-15H2,(H,36,37)(H2,32,38,39)
• InChIKey: BTZJBCHDBVCPGU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461842) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1.

What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is BTZJBCHDBVCPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4S2/c31-25-13-10-21(16-23(25)20-4-2-1-3-5-20)28-24(14-18-8-11-22(12-9-18)41(32,38)39)27(15-19-6-7-19)35(34-28)30-33-26(17-40-30)29(36)37/h1-5,8-13,16-17,19H,6-7,14-15H2,(H,36,37)(H2,32,38,39).

What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 588.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).