3-(pyrrolidin-2-yl)-5-(trifluoromethyl)-1H-pyrazole hydrochloride

• ChemBase ID: 63057
• Molecular Formular: C8H11ClF3N3
• Molecular Mass: 241.6412496
• Monoisotopic Mass: 241.05935971
• SMILES: c1(cc(n[nH]1)C1NCCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1[nH]nc(c1)C1CCCN1)(F)F.Cl
• InChI: InChI=1S/C8H10F3N3.ClH/c9-8(10,11)7-4-6(13-14-7)5-2-1-3-12-5;/h4-5,12H,1-3H2,(H,13,14);1H
• InChIKey: CRJAVNZBSLBVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606279
• PubChem SID: 162028796
• PubChem CID: 71299004

CALCULATED PROPERTIES

• Acid pKa: 9.5996065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7605051
• LogD (pH = 7.4): -0.3965807
• Log P: 0.82696664
• Molar Refractivity: 45.6087 cm^3
• Polarizability: 16.555532 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false