3-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 11535
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C15H18N2O2/c1-11-14(8-9-15(18)19)12(2)17(16-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: QERVLMFEJQUIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-propionic acid; 3-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• CAS Number: 381679-93-2
• MDL Number: MFCD02975822
• PubChem SID: 160974842
• PubChem CID: 783977

CALCULATED PROPERTIES

• Acid pKa: 4.3213596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2632387
• LogD (pH = 7.4): -0.45996538
• Log P: 2.2612882
• Molar Refractivity: 85.2238 cm^3
• Polarizability: 28.046824 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false