tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 43695
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c12c(n[nH]c2)CCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h6H,4-5,7H2,1-3H3,(H,12,13)
• InChIKey: BHYPERDTLBCHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate; tert-butyl 1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate; tert-butyl 1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate; 2,4,6,7-Tetrahydro-5H-pyrazolo[4,3-c]pyridine, N5-BOC protected; tert-butyl 2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate; tert-Butyl 6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate; tert-Butyl 2,4,6,7-tetrahydro-5H-pyrazolo-[4,3-c]pyridine-5-carboxylate; 5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 924869-27-2; 230301-11-8
• MDL Number: MFCD08689720; MFCD08059268
• PubChem SID: 162048458
• PubChem CID: 10398680

CALCULATED PROPERTIES

• Acid pKa: 13.805996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85007006
• LogD (pH = 7.4): 0.8501586
• Log P: 0.8501599
• Molar Refractivity: 61.286 cm^3
• Polarizability: 23.064371 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%