1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H18BrN3O3 — CID 135986331

IUPAC1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-9-16(28-2)10-4-13)11-18(26)23-21(19)25(24-12)15-7-5-14(22)6-8-15/h3-10,17H,11H2,1-2H3,(H,23,26)
InChIKeyVKDOIFTVWSAMLC-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.26
Rot. Bonds4

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

1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986331) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986331
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-9-16(28-2)10-4-13)11-18(26)23-21(19)25(24-12)15-7-5-14(22)6-8-15/h3-10,17H,11H2,1-2H3,(H,23,26)
InChIKeyVKDOIFTVWSAMLC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986331) is 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(C(=O)C2CC(=O)Nc3c2c(C)nn3-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VKDOIFTVWSAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-12-19-17(20(27)13-3-9-16(28-2)10-4-13)11-18(26)23-21(19)25(24-12)15-7-5-14(22)6-8-15/h3-10,17H,11H2,1-2H3,(H,23,26).
What are the key properties of 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(4-bromophenyl)-4-(4-methoxybenzoyl)-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 1-(4-bromophenyl)-4-(4-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).