2-(1H-pyrazol-3-yl)piperidine hydrochloride

• ChemBase ID: 38263
• Molecular Formular: C8H14ClN3
• Molecular Mass: 187.66986
• Monoisotopic Mass: 187.08762514
• SMILES: n1c(cc[nH]1)C1NCCCC1.Cl
• Canonical SMILES: C1CCC(NC1)c1n[nH]cc1.Cl
• InChI: InChI=1S/C8H13N3.ClH/c1-2-5-9-7(3-1)8-4-6-10-11-8;/h4,6-7,9H,1-3,5H2,(H,10,11);1H
• InChIKey: ZRTNBFCDUUKTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)piperidine hydrochloride
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)piperidine hydrochloride
• Synonyms: 2-(1H-Pyrazol-3-yl)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD12028531
• PubChem SID: 161001570
• PubChem CID: 46737141

CALCULATED PROPERTIES

• Acid pKa: 14.378613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7475135
• LogD (pH = 7.4): -0.04546811
• Log P: 0.97957295
• Molar Refractivity: 44.3585 cm^3
• Polarizability: 17.136692 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false