4-chloro-N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase ID: 82984
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)NC2Cc3ccccc3C2)n1C)C
• Canonical SMILES: O=C(c1cnc2c(c1Cl)c(C)nn2C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H17ClN4O/c1-10-15-16(19)14(9-20-17(15)23(2)22-10)18(24)21-13-7-11-5-3-4-6-12(11)8-13/h3-6,9,13H,7-8H2,1-2H3,(H,21,24)
• InChIKey: CNZCBHZMKKYGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• Synonyms: 4-Chloro-N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Database IDs

• MDL Number: MFCD01570679
• PubChem SID: 162070103
• PubChem CID: 2779412

CALCULATED PROPERTIES

• Acid pKa: 13.420801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4921741
• LogD (pH = 7.4): 2.4922926
• Log P: 2.4922945
• Molar Refractivity: 104.8036 cm^3
• Polarizability: 35.73618 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211°C

Safety Information

• Storage Warning: Irritant