(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H23N3O2S — CID 136884306

IUPAC(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)cc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C22H23N3O2S/c1-11-6-12(2)8-16(7-11)25-22-20(14(4)24-25)18(10-19(26)23-22)21(27)17-9-13(3)28-15(17)5/h6-9,18H,10H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyPKKBIUCFNNYCPK-SFHVURJKSA-N
MW393.51 g/mol
LogP4.78
Rot. Bonds3

About (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136884306) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136884306
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)cc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C22H23N3O2S/c1-11-6-12(2)8-16(7-11)25-22-20(14(4)24-25)18(10-19(26)23-22)21(27)17-9-13(3)28-15(17)5/h6-9,18H,10H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyPKKBIUCFNNYCPK-SFHVURJKSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986264
(4R)-4-(2,4-dimethylbenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884341
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485
1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986483
(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
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
(4R)-4-(5-chlorothiophene-2-carbonyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884754
4-(4-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986288
(4R)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884699
(4R)-4-(1-benzofuran-2-carbonyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884713

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136884306) is (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cc(C)cc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2cc(C)sc2C)c1.
What is the InChIKey of (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PKKBIUCFNNYCPK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-11-6-12(2)8-16(7-11)25-22-20(14(4)24-25)18(10-19(26)23-22)21(27)17-9-13(3)28-15(17)5/h6-9,18H,10H2,1-5H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.51 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3,5-dimethylphenyl)-4-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136884306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).