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

C25H28N2O3 — CID 71567642

IUPAC4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCC2)n1
InChIInChI=1S/C25H28N2O3/c28-25(29)16-9-17-30-24-15-8-7-14-21(24)22-18-23(19-10-3-1-4-11-19)27(26-22)20-12-5-2-6-13-20/h1,3-4,7-8,10-11,14-15,18,20H,2,5-6,9,12-13,16-17H2,(H,28,29)
InChIKeyGZCDUXHGOAMQOY-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.97
Rot. Bonds8

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

4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (PubChem CID 71567642) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
PubChem CID71567642
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCC2)n1
InChIInChI=1S/C25H28N2O3/c28-25(29)16-9-17-30-24-15-8-7-14-21(24)22-18-23(19-10-3-1-4-11-19)27(26-22)20-12-5-2-6-13-20/h1,3-4,7-8,10-11,14-15,18,20H,2,5-6,9,12-13,16-17H2,(H,28,29)
InChIKeyGZCDUXHGOAMQOY-UHFFFAOYSA-N
XLogP5.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.97
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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Related Compounds

4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
4-[2-[1-(3-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567509
FABP3 inhibitor MF1
CID 131974620
methyl (E)-3-methoxy-2-[2-[[1-methyl-3-(2-phenylmethoxyphenyl)pyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258790
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930421
methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 135930433
2-[1-(4-methoxybenzyl)-3-phenyl-1H-pyrazol-5-yl]phenol
CID 1038912
2-[5-Methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 67607503

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (CID 71567642) is 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCC2)n1.
What is the InChIKey of 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The InChIKey is GZCDUXHGOAMQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-25(29)16-9-17-30-24-15-8-7-14-21(24)22-18-23(19-10-3-1-4-11-19)27(26-22)20-12-5-2-6-13-20/h1,3-4,7-8,10-11,14-15,18,20H,2,5-6,9,12-13,16-17H2,(H,28,29).
What are the key properties of 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is sourced from PubChem (CID 71567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).