5-amino-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 70936
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(ncc(c1N)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C5H7N3O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,6H2,1H3,(H,9,10)
• InChIKey: NVRCXLPKLCKSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid; 5-Amino-4-carboxy-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 4058-91-7
• MDL Number: MFCD00973833
• PubChem SID: 162036644
• PubChem CID: 313342

CALCULATED PROPERTIES

• Acid pKa: 4.156298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4305586
• LogD (pH = 7.4): -3.1194265
• Log P: -0.16656569
• Molar Refractivity: 46.1713 cm^3
• Polarizability: 12.503277 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.47

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%