3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride

• ChemBase ID: 277561
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: n1(nc(cc1C)C)CC1NCCC1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)C)CC1CCCN1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-8-6-9(2)13(12-8)7-10-4-3-5-11-10;;/h6,10-11H,3-5,7H2,1-2H3;2*1H
• InChIKey: ORYALUBFPYVBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)pyrazole dihydrochloride
• Synonyms: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD19982388
• PubChem SID: 164333471
• PubChem CID: 53621251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4063606
• LogD (pH = 7.4): -2.1583157
• Log P: 0.8331985
• Molar Refractivity: 64.6382 cm^3
• Polarizability: 20.583973 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%