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

• ChemBase ID: 263921
• Molecular Formular: C11H19ClN4O
• Molecular Mass: 258.74776
• Monoisotopic Mass: 258.12473893
• SMILES: c1(cn(nc1)CC)NC(=O)C1CCNCC1.Cl
• Canonical SMILES: CCn1ncc(c1)NC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H18N4O.ClH/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);1H
• InChIKey: RLUHKSORRMEWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196202
• PubChem SID: 164319831
• PubChem CID: 45792447

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%