2-[1-methyl-3-(pyrrolidin-3-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 63048
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: n1n(c(cc1C1CNCC1)CCO)C.Cl.Cl
• Canonical SMILES: OCCc1cc(nn1C)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-13-9(3-5-14)6-10(12-13)8-2-4-11-7-8;;/h6,8,11,14H,2-5,7H2,1H3;2*1H
• InChIKey: WVKGRBDWRDHKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(pyrrolidin-3-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[2-methyl-5-(pyrrolidin-3-yl)pyrazol-3-yl]ethanol dihydrochloride
• Synonyms: 2-(2-Methyl-5-pyrrolidin-3-yl-2H-pyrazol-3-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21606271
• PubChem SID: 162028787
• PubChem CID: 71298996

CALCULATED PROPERTIES

• Acid pKa: 15.861079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6758273
• LogD (pH = 7.4): -3.3425186
• Log P: -0.43999618
• Molar Refractivity: 66.7883 cm^3
• Polarizability: 21.205845 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false