5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one

C17H11ClF6N4O — CID 127040539

IUPAC5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC(Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O)C(F)(F)F
InChIInChI=1S/C17H11ClF6N4O/c1-8(17(22,23)24)7-27-13(12-10(20)5-9(19)6-11(12)21)14(18)26-15(16(27)29)28-4-2-3-25-28/h2-6,8H,7H2,1H3
InChIKeyNLQHTWCOTKGVJX-UHFFFAOYSA-N
MW436.74 g/mol
LogP4.37
Rot. Bonds4

About 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one

5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one (PubChem CID 127040539) has the molecular formula C17H11ClF6N4O and a molecular weight of 436.74 g/mol. Its IUPAC name is 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one
PubChem CID127040539
Molecular FormulaC17H11ClF6N4O
Molecular Weight436.74 g/mol
Exact Mass436.05
IUPAC Name5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC(Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O)C(F)(F)F
InChIInChI=1S/C17H11ClF6N4O/c1-8(17(22,23)24)7-27-13(12-10(20)5-9(19)6-11(12)21)14(18)26-15(16(27)29)28-4-2-3-25-28/h2-6,8H,7H2,1H3
InChIKeyNLQHTWCOTKGVJX-UHFFFAOYSA-N
XLogP4.37
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 24901079
5-Chloro-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 11660585
5-Chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 69171750
5-Chloro-6-(2-chloro-4-fluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432934
6-(2,6-Difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432940
5-Bromo-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 68866883
5-Methyl-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 69069202
5-Chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-(1H-pyrazol-1-yl)-6-(2,4,6-trifluorophenyl)-2(1H)-pyrazinone
CID 86632814
2-[Benzyl(methyl)amino]-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 53621502
2-(1-oxo-1-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-2-yl)-6-(1H-pyrazol-1-yl)pyridazin-3(2H)-one
CID 71786183
5-Chloro-1-(2-methylbutyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 74349544
1-Butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 127038855

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The IUPAC name of 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one (CID 127040539) is 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The canonical SMILES for 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one is CC(Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The InChIKey is NLQHTWCOTKGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF6N4O/c1-8(17(22,23)24)7-27-13(12-10(20)5-9(19)6-11(12)21)14(18)26-15(16(27)29)28-4-2-3-25-28/h2-6,8H,7H2,1H3.
What are the key properties of 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one has a molecular weight of 436.74 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one is sourced from PubChem (CID 127040539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).