4-(4-chloro-1H-pyrazol-1-yl)piperidine hydrochloride

• ChemBase ID: 248490
• Molecular Formular: C8H13Cl2N3
• Molecular Mass: 222.11492
• Monoisotopic Mass: 221.04865279
• SMILES: n1(ncc(c1)Cl)C1CCNCC1.Cl
• Canonical SMILES: Clc1cnn(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C8H12ClN3.ClH/c9-7-5-11-12(6-7)8-1-3-10-4-2-8;/h5-6,8,10H,1-4H2;1H
• InChIKey: FVUGWEMWJJQHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1H-pyrazol-1-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-chloropyrazol-1-yl)piperidine hydrochloride
• Synonyms: 4-(4-chloro-1H-pyrazol-1-yl)piperidine hydrochloride

Database IDs

• PubChem SID: 164304400
• PubChem CID: 71758511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5754118
• LogD (pH = 7.4): -1.959564
• Log P: 0.64890873
• Molar Refractivity: 59.9226 cm^3
• Polarizability: 18.974213 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%