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

• ChemBase ID: 249896
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nccc1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nccc1C
• InChI: InChI=1S/C11H10N2O2/c1-8-6-7-12-13(8)10-4-2-9(3-5-10)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: MJTSOUSVHDKPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(5-methylpyrazol-1-yl)benzoic acid
• Synonyms: 4-(5-methyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD07329966
• PubChem SID: 164305806
• PubChem CID: 4962781

CALCULATED PROPERTIES

• Acid pKa: 4.5981693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96265954
• LogD (pH = 7.4): -0.8129804
• Log P: 1.9162085
• Molar Refractivity: 56.8256 cm^3
• Polarizability: 21.491606 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%