1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C21H16ClFN4O — CID 20863988

IUPAC1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)cc2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H16ClFN4O/c1-12-11-16(21(28)25-15-9-7-14(23)8-10-15)19-13(2)26-27(20(19)24-12)18-6-4-3-5-17(18)22/h3-11H,1-2H3,(H,25,28)
InChIKeyIEKLQZPYJLPMHJ-UHFFFAOYSA-N
MW394.84 g/mol
LogP5.08
Rot. Bonds3

About 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20863988) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID20863988
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)cc2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H16ClFN4O/c1-12-11-16(21(28)25-15-9-7-14(23)8-10-15)19-13(2)26-27(20(19)24-12)18-6-4-3-5-17(18)22/h3-11H,1-2H3,(H,25,28)
InChIKeyIEKLQZPYJLPMHJ-UHFFFAOYSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylphenyl)-N-(4-ethylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927974
1-(3-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927965
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
1-(4-fluorophenyl)-3,6-dimethyl-N-(3-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823192
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971
N-(4-bromophenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863859
1-(2-chlorophenyl)-3,6-dimethyl-N-[(2S)-4-phenylbutan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92665267
N-(4-methoxyphenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927920
N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823272
1-(2-chlorophenyl)-3,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863946
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863949
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863964

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 20863988) is 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)cc2)c2c(C)nn(-c3ccccc3Cl)c2n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is IEKLQZPYJLPMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-12-11-16(21(28)25-15-9-7-14(23)8-10-15)19-13(2)26-27(20(19)24-12)18-6-4-3-5-17(18)22/h3-11H,1-2H3,(H,25,28).
What are the key properties of 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 394.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20863988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).