1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C20H17BrF2N4O — CID 71533246

IUPAC1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccnc(Br)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C20H17BrF2N4O/c1-12(28)26-7-5-18-16(11-26)20(13-4-6-24-19(21)8-13)25-27(18)10-14-2-3-15(22)9-17(14)23/h2-4,6,8-9H,5,7,10-11H2,1H3
InChIKeyPOJINRFQYHMQAC-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.94
Rot. Bonds3

About 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533246) has the molecular formula C20H17BrF2N4O and a molecular weight of 447.28 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533246
Molecular FormulaC20H17BrF2N4O
Molecular Weight447.28 g/mol
Exact Mass446.06
IUPAC Name1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccnc(Br)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C20H17BrF2N4O/c1-12(28)26-7-5-18-16(11-26)20(13-4-6-24-19(21)8-13)25-27(18)10-14-2-3-15(22)9-17(14)23/h2-4,6,8-9H,5,7,10-11H2,1H3
InChIKeyPOJINRFQYHMQAC-UHFFFAOYSA-N
XLogP3.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

FR-194921
CID 9821511
(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
1-[(3-Fluorophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
CID 122186074
1-[(3-Bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
CID 122186076
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
[2-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268006
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268020
6-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propylpyridazin-3-one
CID 10544406
1-[(4-Fluorophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
CID 122186079
1-[(2-Bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
CID 122186080
(3-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155513245

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533246) is 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccnc(Br)c3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is POJINRFQYHMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O/c1-12(28)26-7-5-18-16(11-26)20(13-4-6-24-19(21)8-13)25-27(18)10-14-2-3-15(22)9-17(14)23/h2-4,6,8-9H,5,7,10-11H2,1H3.
What are the key properties of 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 447.28 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-pyridinyl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).