1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone

C9H8BrClF3N3O — CID 154879593

IUPAC1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCn2c(C(F)(F)F)nc(Br)c2C1
InChIInChI=1S/C9H8BrClF3N3O/c10-7-5-4-16(6(18)3-11)1-2-17(5)8(15-7)9(12,13)14/h1-4H2
InChIKeyNHJQHTYGFGEEMO-UHFFFAOYSA-N
MW346.53 g/mol
LogP2.25
Rot. Bonds1

About 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone

1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone (PubChem CID 154879593) has the molecular formula C9H8BrClF3N3O and a molecular weight of 346.53 g/mol. Its IUPAC name is 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone
PubChem CID154879593
Molecular FormulaC9H8BrClF3N3O
Molecular Weight346.53 g/mol
Exact Mass344.95
IUPAC Name1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCn2c(C(F)(F)F)nc(Br)c2C1
InChIInChI=1S/C9H8BrClF3N3O/c10-7-5-4-16(6(18)3-11)1-2-17(5)8(15-7)9(12,13)14/h1-4H2
InChIKeyNHJQHTYGFGEEMO-UHFFFAOYSA-N
XLogP2.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylic acid
CID 91231763
(3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143807638
tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 143807669
1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 141185797
7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 143827436
tert-butyl 1-(2-oxopropylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 157300836
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl] methyl carbonate
CID 90309317
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675
1-benzamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 174593418
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,5-difluoro-4-methylphenyl)-N-prop-1-en-2-ylpent-4-en-2-amine;ethane
CID 143807608

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone?
The IUPAC name of 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone (CID 154879593) is 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone.
What is the SMILES notation for 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone?
The canonical SMILES for 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone is O=C(CCl)N1CCn2c(C(F)(F)F)nc(Br)c2C1.
What is the InChIKey of 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone?
The InChIKey is NHJQHTYGFGEEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N3O/c10-7-5-4-16(6(18)3-11)1-2-17(5)8(15-7)9(12,13)14/h1-4H2.
What are the key properties of 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone?
1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone has a molecular weight of 346.53 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone is sourced from PubChem (CID 154879593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).