N-(1-ethyl-1H-pyrazol-4-yl)piperidine-4-carboxamide

• ChemBase ID: 263850
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(cn(nc1)CC)NC(=O)C1CCNCC1
• Canonical SMILES: CCn1ncc(c1)NC(=O)C1CCNCC1
• InChI: InChI=1S/C11H18N4O/c1-2-15-8-10(7-13-15)14-11(16)9-3-5-12-6-4-9/h7-9,12H,2-6H2,1H3,(H,14,16)
• InChIKey: QIVHKKOQDOHOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
• Synonyms: N-(1-ethyl-1H-pyrazol-4-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD12134673
• PubChem SID: 164319760
• PubChem CID: 43543662

CALCULATED PROPERTIES

• Acid pKa: 11.755628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1267743
• LogD (pH = 7.4): -2.542032
• Log P: -0.028063543
• Molar Refractivity: 75.0046 cm^3
• Polarizability: 23.792429 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%