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

• ChemBase ID: 72016
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(c(cc(n1)N)C(=O)O)C
• Canonical SMILES: Cn1nc(cc1C(=O)O)N
• InChI: InChI=1S/C5H7N3O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H2,6,7)(H,9,10)
• InChIKey: UYTYLLQCQDBCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-amino-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-Amino-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162104146
• PubChem CID: 5325687

CALCULATED PROPERTIES

• Acid pKa: 4.0605717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7533675
• LogD (pH = 7.4): -3.4067736
• Log P: -0.4073593
• Molar Refractivity: 47.109 cm^3
• Polarizability: 12.499201 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT