5-amino-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 261794
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1(C(=O)NC(C)C)c([nH]nc1)N
• Canonical SMILES: CC(NC(=O)c1cn[nH]c1N)C
• InChI: InChI=1S/C7H12N4O/c1-4(2)10-7(12)5-3-9-11-6(5)8/h3-4H,1-2H3,(H,10,12)(H3,8,9,11)
• InChIKey: WVLRJCSZPLIHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-N-isopropyl-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11209997
• PubChem SID: 164317704
• PubChem CID: 43159382

CALCULATED PROPERTIES

• Acid pKa: 10.724414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.034932785
• LogD (pH = 7.4): 0.03528649
• Log P: 0.0354942
• Molar Refractivity: 46.8416 cm^3
• Polarizability: 16.684416 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%