3-[1-(4-chlorophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 140799
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: c1ccc(cc1)c1c(cn(n1)c1ccc(cc1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H15ClN2O2/c19-15-7-9-16(10-8-15)21-12-14(6-11-17(22)23)18(20-21)13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)
• InChIKey: GMSVFODLMTZECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]propanoic acid
• Synonyms: 1-(4-Chlorophenyl)-3-phenylpyrazole-4-propionic acid; 1-(4-氯苯基)-3-苯基吡唑-4-丙酸

Database IDs

• CAS Number: 870704-02-2
• MDL Number: MFCD07784413
• PubChem SID: 162235039; 24884393
• PubChem CID: 16218078

CALCULATED PROPERTIES

• Acid pKa: 4.416528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.66142
• LogD (pH = 7.4): 1.9027288
• Log P: 4.7785015
• Molar Refractivity: 89.8973 cm^3
• Polarizability: 36.2428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H15ClN2O2

DETAILS

Sigma Aldrich - 659010

Packaging
1, 5 g in glass bottle