4-amino-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 18545
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(n(ncc1N)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)cnn1C
• InChI: InChI=1S/C5H8N4O/c1-9-4(5(7)10)3(6)2-8-9/h2H,6H2,1H3,(H2,7,10)
• InChIKey: QGURFMMGHWBSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92534-73-1
• MDL Number: MFCD00464001
• PubChem SID: 160981852
• PubChem CID: 6485342

CALCULATED PROPERTIES

• Acid pKa: 15.1763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0071826
• LogD (pH = 7.4): -1.0071787
• Log P: -1.0071787
• Molar Refractivity: 48.6177 cm^3
• Polarizability: 12.967674 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false