4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid

C24H26N2O3 — CID 71567510

IUPAC4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCC2)n1
InChIInChI=1S/C24H26N2O3/c27-24(28)15-8-16-29-23-14-7-6-13-20(23)21-17-22(18-9-2-1-3-10-18)26(25-21)19-11-4-5-12-19/h1-3,6-7,9-10,13-14,17,19H,4-5,8,11-12,15-16H2,(H,27,28)
InChIKeyXIMIWBGHLPPYFN-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.58
Rot. Bonds8

About 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid

4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (PubChem CID 71567510) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
PubChem CID71567510
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCC2)n1
InChIInChI=1S/C24H26N2O3/c27-24(28)15-8-16-29-23-14-7-6-13-20(23)21-17-22(18-9-2-1-3-10-18)26(25-21)19-11-4-5-12-19/h1-3,6-7,9-10,13-14,17,19H,4-5,8,11-12,15-16H2,(H,27,28)
InChIKeyXIMIWBGHLPPYFN-UHFFFAOYSA-N
XLogP5.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (CID 71567510) is 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCC2)n1.
What is the InChIKey of 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The InChIKey is XIMIWBGHLPPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-24(28)15-8-16-29-23-14-7-6-13-20(23)21-17-22(18-9-2-1-3-10-18)26(25-21)19-11-4-5-12-19/h1-3,6-7,9-10,13-14,17,19H,4-5,8,11-12,15-16H2,(H,27,28).
What are the key properties of 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is sourced from PubChem (CID 71567510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).