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

C22H20BrN3O2 — CID 136697462

IUPAC(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H20BrN3O2/c1-12-5-4-6-18(13(12)2)26-22-20(14(3)25-26)17(11-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-10,17H,11H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyNMPYKWYKDOYFGB-KRWDZBQOSA-N
MW438.33 g/mol
LogP4.87
Rot. Bonds3

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

(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136697462) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136697462
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H20BrN3O2/c1-12-5-4-6-18(13(12)2)26-22-20(14(3)25-26)17(11-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-10,17H,11H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyNMPYKWYKDOYFGB-KRWDZBQOSA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.87
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
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356
(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884626
1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986331
(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884811
(4S)-1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884541
(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884547
(4R)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-propoxybenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759749
1-(3-chloro-2-methylphenyl)-3-methyl-4-(thiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135756434
4-benzoyl-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654551
(4R)-1-(2,4-difluorophenyl)-4-(4-hydroxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884596

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136697462) is (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NMPYKWYKDOYFGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-12-5-4-6-18(13(12)2)26-22-20(14(3)25-26)17(11-19(27)24-22)21(28)15-7-9-16(23)10-8-15/h4-10,17H,11H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 438.33 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136697462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).