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

C31H27FN4O5S2 — CID 163407843

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163407843) has the molecular formula C31H27FN4O5S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 163407843
• Molecular Formula: C31H27FN4O5S2
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.14
• IUPAC Name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C31H27FN4O5S2/c32-25-14-21(11-12-28(25)43(33,39)40)13-24-27(15-19-9-10-19)36(31-34-26(18-42-31)30(37)38)35-29(24)22-7-4-8-23(16-22)41-17-20-5-2-1-3-6-20/h1-8,11-12,14,16,18-19H,9-10,13,15,17H2,(H,37,38)(H2,33,39,40)
• InChIKey: NGSZOUOYMONWDK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 163407843) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is NGSZOUOYMONWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5S2/c32-25-14-21(11-12-28(25)43(33,39)40)13-24-27(15-19-9-10-19)36(31-34-26(18-42-31)30(37)38)35-29(24)22-7-4-8-23(16-22)41-17-20-5-2-1-3-6-20/h1-8,11-12,14,16,18-19H,9-10,13,15,17H2,(H,37,38)(H2,33,39,40).

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 618.71 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-phenylmethoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163407843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).