5-amino-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 289710
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: O=C(c1c(N)n(C2CCOCC2)nc1)N
• Canonical SMILES: NC(=O)c1cnn(c1N)C1CCOCC1
• InChI: InChI=1S/C9H14N4O2/c10-8-7(9(11)14)5-12-13(8)6-1-3-15-4-2-6/h5-6H,1-4,10H2,(H2,11,14)
• InChIKey: KKKDXSBBYUMEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(oxan-4-yl)pyrazole-4-carboxamide
• Synonyms: 5-Amino-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 1082745-50-3
• PubChem SID: 180675241
• PubChem CID: 42609131

CALCULATED PROPERTIES

• Acid pKa: 13.363763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.877063
• LogD (pH = 7.4): -0.8767068
• Log P: -0.87670267
• Molar Refractivity: 66.469 cm^3
• Polarizability: 20.29233 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%