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

C21H18BrN3O3 — CID 136884811

IUPAC(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-5-14(22)6-4-13)11-18(26)23-21(19)25(24-12)15-7-9-16(28-2)10-8-15/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyLVDDCEGDYBGVCY-KRWDZBQOSA-N
MW440.30 g/mol
LogP4.26
Rot. Bonds4

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

(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136884811) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136884811
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-5-14(22)6-4-13)11-18(26)23-21(19)25(24-12)15-7-9-16(28-2)10-8-15/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyLVDDCEGDYBGVCY-KRWDZBQOSA-N
XLogP4.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986331
(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)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
(4S)-1-(3,4-dimethylphenyl)-4-(3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884466
(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697462
(4R)-4-(2,6-dimethoxybenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884744
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
(4R)-1-(3,4-dimethylphenyl)-4-(4-hydroxy-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697451
(4R)-4-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135850580

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136884811) is (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LVDDCEGDYBGVCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-5-14(22)6-4-13)11-18(26)23-21(19)25(24-12)15-7-9-16(28-2)10-8-15/h3-10,17H,11H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 440.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromobenzoyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136884811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).