3-[4-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride

• ChemBase ID: 62815
• Molecular Formular: C14H17Cl2N3
• Molecular Mass: 298.21088
• Monoisotopic Mass: 297.07995292
• SMILES: c1(c(n[nH]c1)C1CNCCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]nc1C1CCCNC1.Cl
• InChI: InChI=1S/C14H16ClN3.ClH/c15-12-5-3-10(4-6-12)13-9-17-18-14(13)11-2-1-7-16-8-11;/h3-6,9,11,16H,1-2,7-8H2,(H,17,18);1H
• InChIKey: SMLZSZQBWPVCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• Synonyms: 3-[4-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD21606088
• PubChem SID: 162028554
• PubChem CID: 71298822

CALCULATED PROPERTIES

• Acid pKa: 15.174865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28951687
• LogD (pH = 7.4): 0.538526
• Log P: 2.9195554
• Molar Refractivity: 74.5555 cm^3
• Polarizability: 29.884356 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false