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

C20H14BrF2N3O2 — CID 135986356

IUPAC4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1ccc(Br)cc1)CC(=O)N2
InChIInChI=1S/C20H14BrF2N3O2/c1-10-18-14(19(28)11-2-4-12(21)5-3-11)9-17(27)24-20(18)26(25-10)16-7-6-13(22)8-15(16)23/h2-8,14H,9H2,1H3,(H,24,27)
InChIKeyAVDYHTOCISYWBR-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.53
Rot. Bonds3

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

4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986356) has the molecular formula C20H14BrF2N3O2 and a molecular weight of 446.25 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986356
Molecular FormulaC20H14BrF2N3O2
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1ccc(Br)cc1)CC(=O)N2
InChIInChI=1S/C20H14BrF2N3O2/c1-10-18-14(19(28)11-2-4-12(21)5-3-11)9-17(27)24-20(18)26(25-10)16-7-6-13(22)8-15(16)23/h2-8,14H,9H2,1H3,(H,24,27)
InChIKeyAVDYHTOCISYWBR-UHFFFAOYSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(2,4-difluorophenyl)-4-(4-hydroxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884596
(4R)-4-benzoyl-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884558
(4R)-1-(2,4-difluorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884569
(4S)-1-(2,4-difluorophenyl)-3-methyl-4-(5-methylthiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884604
(4R)-1-(2,4-difluorophenyl)-4-(2,6-dimethoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884578
(4S)-4-(4-bromobenzoyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697462
(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697460
(4R)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884580
(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884579
(4R)-4-(4-bromobenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884709
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986356) is 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1ccc(Br)cc1)CC(=O)N2.
What is the InChIKey of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is AVDYHTOCISYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O2/c1-10-18-14(19(28)11-2-4-12(21)5-3-11)9-17(27)24-20(18)26(25-10)16-7-6-13(22)8-15(16)23/h2-8,14H,9H2,1H3,(H,24,27).
What are the key properties of 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 446.25 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).