4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 257698
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1=C(CCN1c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCC(=N1)C
• InChI: InChI=1S/C11H12N2O2/c1-8-6-7-13(12-8)10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: ZNSOPPVIOVDORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methyl-4,5-dihydropyrazol-1-yl)benzoic acid
• Synonyms: 4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11505520
• PubChem SID: 164313608
• PubChem CID: 39870216

CALCULATED PROPERTIES

• Acid pKa: 4.7678394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82312495
• LogD (pH = 7.4): -0.91701275
• Log P: 1.2133259
• Molar Refractivity: 67.1343 cm^3
• Polarizability: 21.158339 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%