5-(pyrrolidin-2-yl)-1H-pyrazole dihydrochloride

• ChemBase ID: 55486
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: c1cn[nH]c1C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1ccn[nH]1.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-2-6(8-4-1)7-3-5-9-10-7;;/h3,5-6,8H,1-2,4H2,(H,9,10);2*1H
• InChIKey: XWROSQRQLJYJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-2-yl)-1H-pyrazole dihydrochloride; 3-(pyrrolidin-2-yl)-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-2-yl)-2H-pyrazole dihydrochloride; 3-(pyrrolidin-2-yl)-1H-pyrazole dihydrochloride
• Synonyms: 5-Pyrrolidin-2-yl-1H-pyrazole dihydrochloride; 3-Pyrrolidin-2-yl-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD18071363; MFCD21606153
• PubChem SID: 162060249
• PubChem CID: 56773591

CALCULATED PROPERTIES

• Acid pKa: 14.3786125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6022012
• LogD (pH = 7.4): -1.356389
• Log P: 0.53500426
• Molar Refractivity: 39.7575 cm^3
• Polarizability: 15.294485 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false