1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C17H18BrN3O2 — CID 86584816

IUPAC1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H]2CO2)C1
InChIInChI=1S/C17H18BrN3O2/c1-11(22)20-7-6-16-15(9-20)17(12-2-4-13(18)5-3-12)19-21(16)8-14-10-23-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1
InChIKeyOGNQUNXULUEASU-AWEZNQCLSA-N
MW376.25 g/mol
LogP2.62
Rot. Bonds3

About 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 86584816) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID86584816
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H]2CO2)C1
InChIInChI=1S/C17H18BrN3O2/c1-11(22)20-7-6-16-15(9-20)17(12-2-4-13(18)5-3-12)19-21(16)8-14-10-23-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1
InChIKeyOGNQUNXULUEASU-AWEZNQCLSA-N
XLogP2.62
TPSA50.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 70447751
1-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 76850843
1-[3-(4-bromophenyl)-1-[2-hydroxy-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10281655
1-[1-[[(2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-3-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 144552475
1-[3-(4-chlorophenyl)-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 150090717
1-[1-[(2,4-difluorophenyl)methyl]-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 141360490
1-[3-(4-chlorophenyl)-1-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10231404
3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 144552575
1-[3-(4-chlorophenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10142150
1-[3-(4-chlorophenyl)-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 22293738
1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 139987246
1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10165814

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 86584816) is 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H]2CO2)C1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is OGNQUNXULUEASU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-11(22)20-7-6-16-15(9-20)17(12-2-4-13(18)5-3-12)19-21(16)8-14-10-23-14/h2-5,14H,6-10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 376.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1-[[(2S)-oxiran-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 86584816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).