4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

• ChemBase ID: 55334
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: n1(ncc(c1)C)CC1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cnn(c1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-9-6-12-13(7-9)8-10-2-4-11-5-3-10;;/h6-7,10-11H,2-5,8H2,1H3;2*1H
• InChIKey: DQTSJYPJSZUOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride
• IUPAC Traditional name: 4-[(4-methylpyrazol-1-yl)methyl]piperidine dihydrochloride
• Synonyms: 4-[(4-Methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

Database IDs

• CAS Number: 1211465-56-3
• MDL Number: MFCD16039357
• PubChem SID: 162060097
• PubChem CID: 50944324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2127087
• LogD (pH = 7.4): -1.7531544
• Log P: 1.0188862
• Molar Refractivity: 64.977 cm^3
• Polarizability: 20.666468 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false