1-(5-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 81372
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1c(cc(n1C)Cl)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)Cl)N1CCCCC1
• InChI: InChI=1S/C10H14ClN3O/c1-13-9(11)7-8(12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3
• InChIKey: CRPGDENPRJLFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 1-(5-chloro-1-methylpyrazole-3-carbonyl)piperidine
• Synonyms: (5-chloro-1-methyl-1H-pyrazol-3-yl)(piperidino)methanone

Database IDs

• MDL Number: MFCD00106216
• PubChem SID: 162068491
• PubChem CID: 2777247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2543696
• LogD (pH = 7.4): 1.2543701
• Log P: 1.2543701
• Molar Refractivity: 70.4091 cm^3
• Polarizability: 22.18993 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true