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

• ChemBase ID: 283664
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(nn(c(c1)N)C)C(=O)O
• Canonical SMILES: Cn1nc(cc1N)C(=O)O
• InChI: InChI=1S/C5H7N3O2/c1-8-4(6)2-3(7-8)5(9)10/h2H,6H2,1H3,(H,9,10)
• InChIKey: BRXPDBOCAWXPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001575
• PubChem SID: 180669195
• PubChem CID: 5325688

CALCULATED PROPERTIES

• Acid pKa: 3.9211507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8859273
• LogD (pH = 7.4): -3.5005739
• Log P: -0.29509583
• Molar Refractivity: 45.7993 cm^3
• Polarizability: 12.507549 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.7

Product Information

• Purity: 95%