3-(1,3-diphenyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 140796
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1ccc(cc1)c1c(cn(n1)c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,21,22)
• InChIKey: LMHUSEBWZSOLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-diphenyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-diphenylpyrazol-4-yl)propanoic acid
• Synonyms: 1,3-Diphenylpyrazole-4-propionic acid; 1,3-二苯基吡唑-4-丙酸

Database IDs

• CAS Number: 108446-77-1
• MDL Number: MFCD02714747
• PubChem SID: 24884392; 162235036
• PubChem CID: 13661654

CALCULATED PROPERTIES

• Acid pKa: 4.5828853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2082808
• LogD (pH = 7.4): 1.4332405
• Log P: 4.174457
• Molar Refractivity: 85.0925 cm^3
• Polarizability: 34.433308 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °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
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H16N2O2

DETAILS

Sigma Aldrich - 659002

Packaging
1, 5 g in glass bottle