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

• ChemBase ID: 18557
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(n(ncc1N)CC)C(=O)N
• Canonical SMILES: CCn1ncc(c1C(=O)N)N
• InChI: InChI=1S/C6H10N4O/c1-2-10-5(6(8)11)4(7)3-9-10/h3H,2,7H2,1H3,(H2,8,11)
• InChIKey: OBDNICZWXYAZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957513-91-6
• MDL Number: MFCD03422545
• PubChem SID: 160981864
• PubChem CID: 6485417

CALCULATED PROPERTIES

• Acid pKa: 15.156224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6503743
• LogD (pH = 7.4): -0.6503707
• Log P: -0.6503707
• Molar Refractivity: 53.3663 cm^3
• Polarizability: 14.786907 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false