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

• ChemBase ID: 245907
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(n(ncc1N)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1C(=O)O)N
• InChI: InChI=1S/C5H7N3O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,6H2,1H3,(H,9,10)
• InChIKey: KMLOGBKLHVLMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-amino-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05667196
• PubChem SID: 164301817
• PubChem CID: 588120

CALCULATED PROPERTIES

• Acid pKa: 4.079535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6337357
• LogD (pH = 7.4): -3.312059
• Log P: -0.20023605
• Molar Refractivity: 46.7955 cm^3
• Polarizability: 12.506967 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.47

Product Information

• Purity: 95%