3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid

C30H25ClF3N3O6S — CID 67969680

About 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid

3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67969680) has the molecular formula C30H25ClF3N3O6S and a molecular weight of 648.06 g/mol. Its IUPAC name is 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
• PubChem CID: 67969680
• Molecular Formula: C30H25ClF3N3O6S
• Molecular Weight: 648.06 g/mol
• Exact Mass: 647.11
• IUPAC Name: 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
• SMILES: O=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)c(SC(F)(F)F)c2)n1
• InChI: InChI=1S/C30H25ClF3N3O6S/c31-22-11-8-18(13-26(22)44-30(32,33)34)16-37-24(28(40)41)15-23(36-37)27(39)35-21(14-25(38)29(42)43)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,25,38H,12,14,16H2,(H,35,39)(H,40,41)(H,42,43)
• InChIKey: GLHMRPYQAGCJLC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.06
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid (CID 67969680) is 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid is O=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)c(SC(F)(F)F)c2)n1.

What is the InChIKey of 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?

The InChIKey is GLHMRPYQAGCJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O6S/c31-22-11-8-18(13-26(22)44-30(32,33)34)16-37-24(28(40)41)15-23(36-37)27(39)35-21(14-25(38)29(42)43)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,25,38H,12,14,16H2,(H,35,39)(H,40,41)(H,42,43).

What are the key properties of 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?

3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 648.06 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).