tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 61697
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: c12c(n[nH]c1CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-8-7(6-18)9(17-16-8)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
• InChIKey: MQTQWJKOXQOZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 3-(trifluoromethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

Database IDs

• CAS Number: 1022931-73-2
• MDL Number: MFCD11044975
• PubChem SID: 162027438
• PubChem CID: 56773879

CALCULATED PROPERTIES

• Acid pKa: 13.0063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1138577
• LogD (pH = 7.4): 2.1138575
• Log P: 2.1138587
• Molar Refractivity: 66.8877 cm^3
• Polarizability: 24.367487 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%