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

• ChemBase ID: 139704
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: c1ccc(cc1)n1cc(c(n1)c1ccc(cc1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H15ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23)
• InChIKey: VMLJRLMYIOMLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108446-79-3
• MDL Number: MFCD02714772
• PubChem SID: 162233952; 24884395
• PubChem CID: 13661656

CALCULATED PROPERTIES

• Acid pKa: 4.4006686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6468246
• LogD (pH = 7.4): 1.8904661
• Log P: 4.7785015
• Molar Refractivity: 89.8973 cm^3
• Polarizability: 36.25504 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-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 - 659037

Packaging
1, 5 g in glass bottle