1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H20ClN3O2S — CID 135986214

IUPAC1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-4-14-7-8-17(28-14)20(27)15-10-18(26)23-21-19(15)12(3)24-25(21)13-6-5-11(2)16(22)9-13/h5-9,15H,4,10H2,1-3H3,(H,23,26)
InChIKeyWFYLNZLZVUIYOC-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.08
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986214) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986214
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-4-14-7-8-17(28-14)20(27)15-10-18(26)23-21-19(15)12(3)24-25(21)13-6-5-11(2)16(22)9-13/h5-9,15H,4,10H2,1-3H3,(H,23,26)
InChIKeyWFYLNZLZVUIYOC-UHFFFAOYSA-N
XLogP5.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-methyl-4-(naphthalene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986256
(4R)-4-(5-chlorothiophene-2-carbonyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884754
(4R)-1-(3,4-dimethylphenyl)-4-(4-ethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884467
4-(4-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986288
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
1-(3-ethylphenyl)-3-methyl-4-(thiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986410
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
(4S)-4-(4-chlorobenzoyl)-1-(3-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759722
1-(3-chlorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986276
4-(2-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986264
(4S)-1-(3-chloro-4-methylphenyl)-3-methyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136773557
4-(2,6-dimethoxybenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986294

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986214) is 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WFYLNZLZVUIYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-4-14-7-8-17(28-14)20(27)15-10-18(26)23-21-19(15)12(3)24-25(21)13-6-5-11(2)16(22)9-13/h5-9,15H,4,10H2,1-3H3,(H,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 413.93 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophene-2-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).