4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

C35H37N3O6 — CID 71062207

About 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (PubChem CID 71062207) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
• PubChem CID: 71062207
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
• SMILES: CCCCc1c(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(CCO)cc1
• InChI: InChI=1S/C35H37N3O6/c1-3-5-10-30-31(32(35(43)44-4-2)36-38(30)27-14-11-23(12-15-27)18-20-39)28-16-13-25(34(41)42)21-29(28)33(40)37-19-17-24-8-6-7-9-26(24)22-37/h6-9,11-16,21,39H,3-5,10,17-20,22H2,1-2H3,(H,41,42)
• InChIKey: GNEUIQRAFVOYHO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 121.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?

The IUPAC name of 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (CID 71062207) is 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.

What is the SMILES notation for 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?

The canonical SMILES for 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is CCCCc1c(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(CCO)cc1.

What is the InChIKey of 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?

The InChIKey is GNEUIQRAFVOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-3-5-10-30-31(32(35(43)44-4-2)36-38(30)27-14-11-23(12-15-27)18-20-39)28-16-13-25(34(41)42)21-29(28)33(40)37-19-17-24-8-6-7-9-26(24)22-37/h6-9,11-16,21,39H,3-5,10,17-20,22H2,1-2H3,(H,41,42).

What are the key properties of 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?

4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid has a molecular weight of 595.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is sourced from PubChem (CID 71062207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).