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

• ChemBase ID: 245061
• Molecular Formular: C5H8ClN3O2
• Molecular Mass: 177.58892
• Monoisotopic Mass: 177.03050419
• SMILES: c1(c(cn(n1)C)N)C(=O)O.Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)O)N.Cl
• InChI: InChI=1S/C5H7N3O2.ClH/c1-8-2-3(6)4(7-8)5(9)10;/h2H,6H2,1H3,(H,9,10);1H
• InChIKey: QXKPVAWGIISQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967242
• PubChem SID: 164300971
• PubChem CID: 45157158

CALCULATED PROPERTIES

• Acid pKa: 3.7762797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4596077
• LogD (pH = 7.4): -3.007553
• Log P: 0.26561314
• Molar Refractivity: 46.546 cm^3
• Polarizability: 12.510111 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.47

Product Information

• Purity: 95%