(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H20ClN3O2 — CID 136759722

IUPAC(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O2/c1-3-14-5-4-6-17(11-14)26-22-20(13(2)25-26)18(12-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyHDNZYWPHEAXHLC-SFHVURJKSA-N
MW393.87 g/mol
LogP4.71
Rot. Bonds4

About (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136759722) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136759722
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O2/c1-3-14-5-4-6-17(11-14)26-22-20(13(2)25-26)18(12-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyHDNZYWPHEAXHLC-SFHVURJKSA-N
XLogP4.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884646
(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-propoxybenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759745
1-(3-ethylphenyl)-3-methyl-4-(thiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986410
(4R)-4-(2,6-dimethoxybenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759703
4-(4-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986288
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
(4R)-1-(3,4-dimethylphenyl)-4-(4-ethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884467
(4S)-4-(3,4-dimethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884724
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
(4S)-4-(3,4-dimethylbenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884708
1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986276
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136759722) is (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HDNZYWPHEAXHLC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-14-5-4-6-17(11-14)26-22-20(13(2)25-26)18(12-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-11,18H,3,12H2,1-2H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136759722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).