3-(3,5-dimethyl-1H-pyrazol-1-yl)piperidine dihydrochloride

• ChemBase ID: 273719
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: n1(nc(cc1C)C)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)C)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-8-6-9(2)13(12-8)10-4-3-5-11-7-10;;/h6,10-11H,3-5,7H2,1-2H3;2*1H
• InChIKey: WKVJDLBKGATBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785544
• PubChem SID: 164329629
• PubChem CID: 54592911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.367498
• LogD (pH = 7.4): -1.4436677
• Log P: 0.8331985
• Molar Refractivity: 64.6382 cm^3
• Polarizability: 20.58382 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%