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

• ChemBase ID: 263640
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: c1(cn(nc1)CC)NC(=O)C1CCNCC1.Cl.Cl
• Canonical SMILES: CCn1ncc(c1)NC(=O)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/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);2*1H
• InChIKey: YBEVIBUIAHRDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196140
• PubChem SID: 164319550
• PubChem CID: 45792389

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

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%