3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid

• ChemBase ID: 280266
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1n(cc(c1)Nc1cc(C(=O)O)ccc1)C
• Canonical SMILES: Cn1ncc(c1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-14-7-10(6-12-14)13-9-4-2-3-8(5-9)11(15)16/h2-7,13H,1H3,(H,15,16)
• InChIKey: PHRNVQSPHLGFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(1-methylpyrazol-4-yl)amino]benzoic acid
• Synonyms: 3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD20501923
• PubChem SID: 180665797
• PubChem CID: 54595352

CALCULATED PROPERTIES

• Acid pKa: 4.7472415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6757178
• LogD (pH = 7.4): -1.1011149
• Log P: 1.4986145
• Molar Refractivity: 70.7038 cm^3
• Polarizability: 21.97405 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%