5-[(tert-butoxy)carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 60571
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: C1CN(Cc2c1n(nc2C(=O)O)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-6-5-9-8(7-16)10(11(17)18)14-15(9)4/h5-7H2,1-4H3,(H,17,18)
• InChIKey: MIVUCYLGVASPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butoxy)carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(tert-butoxycarbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(tert-Butoxycarbonyl)-1-methyl-4,5,6,7-tetrahy-dro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19103466
• PubChem SID: 162026312
• PubChem CID: 56760813

CALCULATED PROPERTIES

• Acid pKa: 3.1325576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3236663
• LogD (pH = 7.4): -2.4393947
• Log P: 1.0172691
• Molar Refractivity: 83.3862 cm^3
• Polarizability: 27.253233 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false