ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate

C47H48N4O7S — CID 71062714

About ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 71062714) has the molecular formula C47H48N4O7S and a molecular weight of 812.99 g/mol. Its IUPAC name is ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate
• PubChem CID: 71062714
• Molecular Formula: C47H48N4O7S
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.32
• IUPAC Name: ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate
• SMILES: CCCCOc1ccc(-n2nc(C(=O)OCC)c(-c3ccc(C(=O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c2CCCC)cc1
• InChI: InChI=1S/C47H48N4O7S/c1-4-7-17-42-43(44(47(54)57-6-3)48-51(42)37-20-22-38(23-21-37)58-28-8-5-2)40-25-19-35(30-41(40)46(53)50-27-26-33-14-10-12-16-36(33)31-50)45(52)49-59(55,56)39-24-18-32-13-9-11-15-34(32)29-39/h9-16,18-25,29-30H,4-8,17,26-28,31H2,1-3H3,(H,49,52)
• InChIKey: YUKGLMPAYFJAIP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 136.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 71062714) is ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCCCOc1ccc(-n2nc(C(=O)OCC)c(-c3ccc(C(=O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c2CCCC)cc1.

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

The InChIKey is YUKGLMPAYFJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O7S/c1-4-7-17-42-43(44(47(54)57-6-3)48-51(42)37-20-22-38(23-21-37)58-28-8-5-2)40-25-19-35(30-41(40)46(53)50-27-26-33-14-10-12-16-36(33)31-50)45(52)49-59(55,56)39-24-18-32-13-9-11-15-34(32)29-39/h9-16,18-25,29-30H,4-8,17,26-28,31H2,1-3H3,(H,49,52).

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

ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 812.99 g/mol, XLogP of 8.71, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 71062714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).