2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid

C25H29ClN2O4 — CID 125020333

About 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid

2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid (PubChem CID 125020333) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
• PubChem CID: 125020333
• Molecular Formula: C25H29ClN2O4
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
• SMILES: CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@H](O)CC)n1
• InChI: InChI=1S/C25H29ClN2O4/c1-3-5-12-32-24-11-6-17(14-25(30)31)13-21(24)22-15-23(18-7-9-19(26)10-8-18)28(27-22)16-20(29)4-2/h6-11,13,15,20,29H,3-5,12,14,16H2,1-2H3,(H,30,31)/t20-/m1/s1
• InChIKey: YBZBSMGJDRWTCV-HXUWFJFHSA-N
• XLogP: 5.45
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid (CID 125020333) is 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid is CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@H](O)CC)n1.

What is the InChIKey of 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid?

The InChIKey is YBZBSMGJDRWTCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-3-5-12-32-24-11-6-17(14-25(30)31)13-21(24)22-15-23(18-7-9-19(26)10-8-18)28(27-22)16-20(29)4-2/h6-11,13,15,20,29H,3-5,12,14,16H2,1-2H3,(H,30,31)/t20-/m1/s1.

What are the key properties of 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid?

2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 456.97 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 125020333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).