2-(4-amino-1H-pyrazol-1-yl)-1-(piperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 62367
• Molecular Formular: C10H17ClN4O
• Molecular Mass: 244.72118
• Monoisotopic Mass: 244.10908886
• SMILES: n1(ncc(c1)N)CC(=O)N1CCCCC1.Cl
• Canonical SMILES: O=C(N1CCCCC1)Cn1ncc(c1)N.Cl
• InChI: InChI=1S/C10H16N4O.ClH/c11-9-6-12-14(7-9)8-10(15)13-4-2-1-3-5-13;/h6-7H,1-5,8,11H2;1H
• InChIKey: RVXDQLSUSSMJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-1-(piperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-1-(piperidin-1-yl)ethanone hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-1-piperidin-1-yl-ethanone hydrochloride

Database IDs

• MDL Number: MFCD21605941
• PubChem SID: 162028106
• PubChem CID: 71298688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45909366
• LogD (pH = 7.4): -0.45906153
• Log P: -0.45906112
• Molar Refractivity: 69.504 cm^3
• Polarizability: 21.665201 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false