N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C22H17ClN4O2 — CID 135253235

IUPACN-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C22H17ClN4O2/c1-13-18-19(23)17(12-24-21(18)27(2)26-13)22(29)25-16-10-8-15(9-11-16)20(28)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,25,29)
InChIKeyOBZBQYODVJDEGN-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.41
Rot. Bonds4

About N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135253235) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135253235
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC NameN-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C22H17ClN4O2/c1-13-18-19(23)17(12-24-21(18)27(2)26-13)22(29)25-16-10-8-15(9-11-16)20(28)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,25,29)
InChIKeyOBZBQYODVJDEGN-UHFFFAOYSA-N
XLogP4.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 135253235) is N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12.
What is the InChIKey of N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OBZBQYODVJDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-13-18-19(23)17(12-24-21(18)27(2)26-13)22(29)25-16-10-8-15(9-11-16)20(28)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,25,29).
What are the key properties of N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135253235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).