1-(pyrrolidin-3-yl)-1H-pyrazole dihydrochloride

• ChemBase ID: 55328
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: C1NCC(C1)n1nccc1.Cl.Cl
• Canonical SMILES: C1NCC(C1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-3-9-10(5-1)7-2-4-8-6-7;;/h1,3,5,7-8H,2,4,6H2;2*1H
• InChIKey: PZKMEMAZEUPNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16039347
• PubChem SID: 162060091
• PubChem CID: 50998518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2509534
• LogD (pH = 7.4): -2.9250429
• Log P: -0.015095675
• Molar Refractivity: 50.2524 cm^3
• Polarizability: 15.216917 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false