1-(1-methyl-1H-pyrazol-4-yl)-2-(pyrrolidin-2-yl)ethan-1-one dihydrochloride

• ChemBase ID: 241239
• Molecular Formular: C10H17Cl2N3O
• Molecular Mass: 266.16748
• Monoisotopic Mass: 265.07486754
• SMILES: c1(cn(nc1)C)C(=O)CC1NCCC1.Cl.Cl
• Canonical SMILES: Cn1ncc(c1)C(=O)CC1CCCN1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-13-7-8(6-12-13)10(14)5-9-3-2-4-11-9;;/h6-7,9,11H,2-5H2,1H3;2*1H
• InChIKey: SLKVMGXAQPYCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)-2-(pyrrolidin-2-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)-2-(pyrrolidin-2-yl)ethanone dihydrochloride
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)-2-(pyrrolidin-2-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD22421835
• PubChem SID: 164297149
• PubChem CID: 71756740

CALCULATED PROPERTIES

• Acid pKa: 15.164852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0625901
• LogD (pH = 7.4): -2.6272523
• Log P: 0.16978122
• Molar Refractivity: 65.4091 cm^3
• Polarizability: 20.806446 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.314

Product Information

• Purity: 95%