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

• ChemBase ID: 53244
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(c(n(nc1)C1CCCC1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cnn(c1N)C1CCCC1
• InChI: InChI=1S/C9H14N4O/c10-8-7(9(11)14)5-12-13(8)6-3-1-2-4-6/h5-6H,1-4,10H2,(H2,11,14)
• InChIKey: FDWHOJIUCDZERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-cyclopentyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-cyclopentylpyrazole-4-carboxamide
• Synonyms: 5-Amino-1-cyclopentyl-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 666235-33-2
• MDL Number: MFCD14708253
• PubChem SID: 162058007
• PubChem CID: 11701191

CALCULATED PROPERTIES

• Acid pKa: 13.364124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5164516
• LogD (pH = 7.4): 0.516809
• Log P: 0.5168131
• Molar Refractivity: 64.4067 cm^3
• Polarizability: 19.551962 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

Product Information

• Purity: 95%