2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C13H13ClF3N3O — CID 172597247

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(c2ccc(Cl)cc2C(F)(F)F)CC2CNCCN12
InChIInChI=1S/C13H13ClF3N3O/c14-8-1-2-11(10(5-8)13(15,16)17)20-7-9-6-18-3-4-19(9)12(20)21/h1-2,5,9,18H,3-4,6-7H2
InChIKeyZRJMTIAOXGHTIA-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.57
Rot. Bonds1

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 172597247) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID172597247
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(c2ccc(Cl)cc2C(F)(F)F)CC2CNCCN12
InChIInChI=1S/C13H13ClF3N3O/c14-8-1-2-11(10(5-8)13(15,16)17)20-7-9-6-18-3-4-19(9)12(20)21/h1-2,5,9,18H,3-4,6-7H2
InChIKeyZRJMTIAOXGHTIA-UHFFFAOYSA-N
XLogP2.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8aS)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 172597248
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethylpiperazine
CID 64939190
(8aS)-2-[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;tert-butyl formate;carbon dioxide
CID 161013427
1-[4-chloro-2-(trifluoromethyl)phenyl]piperidine-2,4-dione
CID 79517892
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
2-(3-fluoro-5-hydroxyphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137385829
3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile
CID 68711694
1-(3-chlorophenyl)-3-[(3R)-piperidin-3-yl]imidazolidin-2-one
CID 118115135
(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde
CID 158683550
1-(2,4-dichlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperazine
CID 59261431
4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 137385803
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 172597247) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1N(c2ccc(Cl)cc2C(F)(F)F)CC2CNCCN12.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is ZRJMTIAOXGHTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c14-8-1-2-11(10(5-8)13(15,16)17)20-7-9-6-18-3-4-19(9)12(20)21/h1-2,5,9,18H,3-4,6-7H2.
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 319.71 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 172597247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).