1-(4-aminophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53703
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c(cc(n1c1ccc(N)cc1)C)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-6-10(11(15)16)13-14(7)9-4-2-8(12)3-5-9/h2-6H,12H2,1H3,(H,15,16)
• InChIKey: RWDKEGLJGZTOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminophenyl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(4-Aminophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18157649
• PubChem SID: 162058466
• PubChem CID: 56832304

CALCULATED PROPERTIES

• Acid pKa: 2.8016222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4558548
• LogD (pH = 7.4): -1.8404448
• Log P: 0.08830917
• Molar Refractivity: 61.154 cm^3
• Polarizability: 22.646372 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%