7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid

C28H27ClN2O3 — CID 71567248

IUPAC7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C28H27ClN2O3/c29-22-17-15-21(16-18-22)26-20-25(30-31(26)23-10-4-3-5-11-23)24-12-7-8-13-27(24)34-19-9-2-1-6-14-28(32)33/h3-5,7-8,10-13,15-18,20H,1-2,6,9,14,19H2,(H,32,33)
InChIKeyBMLASHCMXPKXRC-UHFFFAOYSA-N
MW474.99 g/mol
LogP7.27
Rot. Bonds11

About 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid

7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid (PubChem CID 71567248) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
PubChem CID71567248
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C28H27ClN2O3/c29-22-17-15-21(16-18-22)26-20-25(30-31(26)23-10-4-3-5-11-23)24-12-7-8-13-27(24)34-19-9-2-1-6-14-28(32)33/h3-5,7-8,10-13,15-18,20H,1-2,6,9,14,19H2,(H,32,33)
InChIKeyBMLASHCMXPKXRC-UHFFFAOYSA-N
XLogP7.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
Jnj-17156516
CID 11488979
2-(3-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10343558
2-(4-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10433726
3-{5-[2-(Benzyloxy)-5-chloro-phenyl]-1H-pyrazol-1-yl}-benzoic Acid
CID 11281168
2-(4-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 11754311
2-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 22171012
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 22171039
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 22171089
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 22171092
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-phenylpropanoic acid
CID 44444767
2-(2''-(1-(4-chlorophenyl)-5-phenyl-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872405

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid?
The IUPAC name of 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid (CID 71567248) is 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid?
The canonical SMILES for 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid?
The InChIKey is BMLASHCMXPKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c29-22-17-15-21(16-18-22)26-20-25(30-31(26)23-10-4-3-5-11-23)24-12-7-8-13-27(24)34-19-9-2-1-6-14-28(32)33/h3-5,7-8,10-13,15-18,20H,1-2,6,9,14,19H2,(H,32,33).
What are the key properties of 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid?
7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid has a molecular weight of 474.99 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid is sourced from PubChem (CID 71567248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).