5-amino-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 274340
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(c(cn1)C(=O)O)N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-4-2-3-5-9(7)14-10(12)8(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
• InChIKey: DQZUVEPWUJIBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(2-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-amino-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD03934850
• PubChem SID: 164330250
• PubChem CID: 4661613

CALCULATED PROPERTIES

• Acid pKa: 4.1066246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71570283
• LogD (pH = 7.4): -0.9652774
• Log P: 2.1404338
• Molar Refractivity: 60.6708 cm^3
• Polarizability: 22.641994 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%