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

• ChemBase ID: 310085
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(nn(c1)C)N)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)N
• InChI: InChI=1S/C5H7N3O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H2,6,7)(H,9,10)
• InChIKey: HWHYJHNAHXOFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151733-97-0
• MDL Number: MFCD14519628

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1624063
• LogD (pH = 7.4): -2.753303
• Log P: 0.16551785
• Molar Refractivity: 47.2315 cm^3
• Polarizability: 12.497649 Å^3
• Polar Surface Area: 81.14 Å^2