4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

• ChemBase ID: 273110
• Molecular Formular: C11H21Cl2N3
• Molecular Mass: 266.21054
• Monoisotopic Mass: 265.11125305
• SMILES: n1(nc(cc1C)C)CC1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cc(nn1CC1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C11H19N3.2ClH/c1-9-7-10(2)14(13-9)8-11-3-5-12-6-4-11;;/h7,11-12H,3-6,8H2,1-2H3;2*1H
• InChIKey: FJPGAHNPECJAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine dihydrochloride
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18483267
• PubChem SID: 164329020
• PubChem CID: 54592750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.398118
• LogD (pH = 7.4): -1.9356811
• Log P: 0.8363963
• Molar Refractivity: 69.677 cm^3
• Polarizability: 22.42743 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%