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

C21H18BrN3O2 — CID 136884709

IUPAC(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrN3O2/c1-12-4-3-5-16(10-12)25-21-19(13(2)24-25)17(11-18(26)23-21)20(27)14-6-8-15(22)9-7-14/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyZBWMOCOGTSOMJW-QGZVFWFLSA-N
MW424.30 g/mol
LogP4.56
Rot. Bonds3

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

(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136884709) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136884709
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrN3O2/c1-12-4-3-5-16(10-12)25-21-19(13(2)24-25)17(11-18(26)23-21)20(27)14-6-8-15(22)9-7-14/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyZBWMOCOGTSOMJW-QGZVFWFLSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3,4-dimethylbenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884708
(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884646
(4S)-1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884541
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)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697462
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
(4S)-1-(4-bromophenyl)-4-(4-cyclohexylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884547
(4R)-4-(1-benzofuran-2-carbonyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884713
(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-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136884709) is (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-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)c1.
What is the InChIKey of (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZBWMOCOGTSOMJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-12-4-3-5-16(10-12)25-21-19(13(2)24-25)17(11-18(26)23-21)20(27)14-6-8-15(22)9-7-14/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 424.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).