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

• ChemBase ID: 63834
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c12c(C(CN(C(=O)OC(C)(C)C)C1)(C)C)[nH]nc2
• Canonical SMILES: O=C(N1Cc2cn[nH]c2C(C1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-9-6-14-15-10(9)13(4,5)8-16/h6H,7-8H2,1-5H3,(H,14,15)
• InChIKey: KTJZXUZVDHAVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635712-88-8
• MDL Number: MFCD09878669
• PubChem SID: 162029573
• PubChem CID: 37818370

CALCULATED PROPERTIES

• Acid pKa: 13.673865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8217497
• LogD (pH = 7.4): 1.8218337
• Log P: 1.821835
• Molar Refractivity: 70.0453 cm^3
• Polarizability: 26.732815 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%