1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C23H21BrN4O — CID 44823505

IUPAC1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Br)c(C)c2)c2c(C)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H21BrN4O/c1-14-11-18(9-10-20(14)24)26-23(29)19-12-15(2)25-22-21(19)16(3)27-28(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyTWKOCXLZLBXTIP-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.42
Rot. Bonds4

About 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 44823505) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID44823505
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Br)c(C)c2)c2c(C)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H21BrN4O/c1-14-11-18(9-10-20(14)24)26-23(29)19-12-15(2)25-22-21(19)16(3)27-28(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyTWKOCXLZLBXTIP-UHFFFAOYSA-N
XLogP5.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,6-dimethyl-N-(3-methyl-1,2-oxazol-5-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822095
1-benzyl-3,6-dimethyl-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823444
N-(1-benzyl-5-methylpyrazol-3-yl)-1-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590060
1-benzyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822451
1-benzyl-3,6-dimethyl-N-[(1R)-1-(1-methylpyrazol-3-yl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 51854163
N-(4-bromophenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863859
N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822092
1-benzyl-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823462
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
N-(3,4-dimethylphenyl)-1-(4-ethylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928136
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55857031

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 44823505) is 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(Br)c(C)c2)c2c(C)nn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is TWKOCXLZLBXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-14-11-18(9-10-20(14)24)26-23(29)19-12-15(2)25-22-21(19)16(3)27-28(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,26,29).
What are the key properties of 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 44823505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).