[3-(pyrrolidin-2-yl)-1H-pyrazol-5-yl]methanol dihydrochloride

• ChemBase ID: 63056
• Molecular Formular: C8H15Cl2N3O
• Molecular Mass: 240.1302
• Monoisotopic Mass: 239.05921748
• SMILES: n1c(cc([nH]1)CO)C1NCCC1.Cl.Cl
• Canonical SMILES: OCc1[nH]nc(c1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C8H13N3O.2ClH/c12-5-6-4-8(11-10-6)7-2-1-3-9-7;;/h4,7,9,12H,1-3,5H2,(H,10,11);2*1H
• InChIKey: YYCUDVYLMAOOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-2-yl)-1H-pyrazol-5-yl]methanol dihydrochloride
• IUPAC Traditional name: [5-(pyrrolidin-2-yl)-2H-pyrazol-3-yl]methanol dihydrochloride
• Synonyms: (5-Pyrrolidin-2-yl-2H-pyrazol-3-yl)-methanol dihydrochloride

Database IDs

• MDL Number: MFCD21606278
• PubChem SID: 162028795
• PubChem CID: 71299003

CALCULATED PROPERTIES

• Acid pKa: 13.363937
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4356441
• LogD (pH = 7.4): -2.145712
• Log P: -0.31234437
• Molar Refractivity: 46.4509 cm^3
• Polarizability: 17.760754 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false