1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H20ClN3O2 — CID 135986276

IUPAC1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(C)c(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O2/c1-12-7-8-13(2)17(9-12)21(28)18-11-19(27)24-22-20(18)14(3)25-26(22)16-6-4-5-15(23)10-16/h4-10,18H,11H2,1-3H3,(H,24,27)
InChIKeyBNWPLSWKONZDMV-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.76
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986276) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986276
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(C)c(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O2/c1-12-7-8-13(2)17(9-12)21(28)18-11-19(27)24-22-20(18)14(3)25-26(22)16-6-4-5-15(23)10-16/h4-10,18H,11H2,1-3H3,(H,24,27)
InChIKeyBNWPLSWKONZDMV-UHFFFAOYSA-N
XLogP4.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2,5-dimethylbenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884617
(4S)-4-(3,4-dimethylbenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884708
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485
(4R)-4-(2,4-dimethylbenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884341
(4S)-4-(3-chlorobenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884745
4-(4-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986288
(4R)-1-(2,4-difluorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884569
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
4-(2-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986264
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759722
(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884646

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986276) is 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc(C)c(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BNWPLSWKONZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-12-7-8-13(2)17(9-12)21(28)18-11-19(27)24-22-20(18)14(3)25-26(22)16-6-4-5-15(23)10-16/h4-10,18H,11H2,1-3H3,(H,24,27).
What are the key properties of 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.87 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).