3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)

• ChemBase ID: 63051
• Molecular Formular: C11H13F6N3O4
• Molecular Mass: 365.2290392
• Monoisotopic Mass: 365.08102523
• SMILES: c1(n[nH]cc1C)C1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1c[nH]nc1C1CNC1
• InChI: InChI=1S/C7H11N3.2C2HF3O2/c1-5-2-9-10-7(5)6-3-8-4-6;2*3-2(4,5)1(6)7/h2,6,8H,3-4H2,1H3,(H,9,10);2*(H,6,7)
• InChIKey: USLRRQJCYKNQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)
• IUPAC Traditional name: 3-(azetidin-3-yl)-4-methyl-1H-pyrazole; bis(trifluoroacetic acid)
• Synonyms: 3-Azetidin-3-yl-4-methyl-1H-pyrazole di(trifluoroacetic acid salt)

Database IDs

• MDL Number: MFCD21606274
• PubChem SID: 162028790
• PubChem CID: 71298999

CALCULATED PROPERTIES

• Acid pKa: 16.249702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.732245
• LogD (pH = 7.4): -1.6802543
• Log P: 0.44847685
• Molar Refractivity: 40.2997 cm^3
• Polarizability: 15.139366 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false