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

• ChemBase ID: 262636
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c(nn(c1)C)c1ccc(N)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccc(cc1)N)C
• InChI: InChI=1S/C11H11N3O2/c1-14-6-9(11(15)16)10(13-14)7-2-4-8(12)5-3-7/h2-6H,12H2,1H3,(H,15,16)
• InChIKey: YVJTZYQAEADMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913206
• PubChem SID: 164318546
• PubChem CID: 45792116

CALCULATED PROPERTIES

• Acid pKa: 3.5667837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8521858
• LogD (pH = 7.4): -2.1467288
• Log P: 0.7514904
• Molar Refractivity: 71.6822 cm^3
• Polarizability: 23.31219 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.34

Product Information

• Purity: 95%