5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid

C47H40N4O6S — CID 71062186

About 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid

5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid (PubChem CID 71062186) has the molecular formula C47H40N4O6S and a molecular weight of 788.93 g/mol. Its IUPAC name is 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid
• PubChem CID: 71062186
• Molecular Formula: C47H40N4O6S
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.27
• IUPAC Name: 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid
• SMILES: CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)O)nn1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C47H40N4O6S/c1-2-3-17-42-43(44(47(54)55)48-51(42)38-22-18-34(19-23-38)31-11-5-4-6-12-31)40-25-21-36(29-41(40)46(53)50-27-26-33-14-8-10-16-37(33)30-50)45(52)49-58(56,57)39-24-20-32-13-7-9-15-35(32)28-39/h4-16,18-25,28-29H,2-3,17,26-27,30H2,1H3,(H,49,52)(H,54,55)
• InChIKey: SWLOHHSVXVVCGH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 138.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid?

The IUPAC name of 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid (CID 71062186) is 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid is CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)O)nn1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid?

The InChIKey is SWLOHHSVXVVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4O6S/c1-2-3-17-42-43(44(47(54)55)48-51(42)38-22-18-34(19-23-38)31-11-5-4-6-12-31)40-25-21-36(29-41(40)46(53)50-27-26-33-14-8-10-16-37(33)30-50)45(52)49-58(56,57)39-24-20-32-13-7-9-15-35(32)28-39/h4-16,18-25,28-29H,2-3,17,26-27,30H2,1H3,(H,49,52)(H,54,55).

What are the key properties of 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid?

5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 788.93 g/mol, XLogP of 8.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 71062186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).