1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 72289
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: [nH]1nc(cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCCCC1
• InChI: InChI=1S/C9H13N3O/c13-9(8-4-5-10-11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11)
• InChIKey: WLLMAULSQJHANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 1-(1H-pyrazole-3-carbonyl)piperidine
• Synonyms: 1-(1H-Pyrazol-3-ylcarbonyl)piperidine

Database IDs

• PubChem SID: 162104099
• PubChem CID: 3300525

CALCULATED PROPERTIES

• Acid pKa: 13.264666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8116368
• LogD (pH = 7.4): 0.81163806
• Log P: 0.8116387
• Molar Refractivity: 50.3872 cm^3
• Polarizability: 18.479465 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT