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

C17H14ClF3N4O — CID 69171750

IUPAC5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC(C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-9(2)8-24-14(13-11(20)6-10(19)7-12(13)21)15(18)23-16(17(24)26)25-5-3-4-22-25/h3-7,9H,8H2,1-2H3
InChIKeyBQNFXHVCHLYEPS-UHFFFAOYSA-N
MW382.77 g/mol
LogP3.82
Rot. Bonds4

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

5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (PubChem CID 69171750) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
PubChem CID69171750
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC(C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-9(2)8-24-14(13-11(20)6-10(19)7-12(13)21)15(18)23-16(17(24)26)25-5-3-4-22-25/h3-7,9H,8H2,1-2H3
InChIKeyBQNFXHVCHLYEPS-UHFFFAOYSA-N
XLogP3.82
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The IUPAC name of 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (CID 69171750) is 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The canonical SMILES for 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is CC(C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The InChIKey is BQNFXHVCHLYEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-9(2)8-24-14(13-11(20)6-10(19)7-12(13)21)15(18)23-16(17(24)26)25-5-3-4-22-25/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one has a molecular weight of 382.77 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methylpropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is sourced from PubChem (CID 69171750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).