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

C17H14ClF3N4O — CID 127038855

IUPAC1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCCCCn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-2-3-6-24-14(13-11(20)8-10(19)9-12(13)21)15(18)23-16(17(24)26)25-7-4-5-22-25/h4-5,7-9H,2-3,6H2,1H3
InChIKeyKBLHZEVVDJJQLM-UHFFFAOYSA-N
MW382.77 g/mol
LogP3.97
Rot. Bonds5

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

1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (PubChem CID 127038855) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
PubChem CID127038855
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCCCCn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-2-3-6-24-14(13-11(20)8-10(19)9-12(13)21)15(18)23-16(17(24)26)25-7-4-5-22-25/h4-5,7-9H,2-3,6H2,1H3
InChIKeyKBLHZEVVDJJQLM-UHFFFAOYSA-N
XLogP3.97
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The IUPAC name of 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (CID 127038855) is 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.
What is the SMILES notation for 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The canonical SMILES for 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is CCCCn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The InChIKey is KBLHZEVVDJJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-2-3-6-24-14(13-11(20)8-10(19)9-12(13)21)15(18)23-16(17(24)26)25-7-4-5-22-25/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one has a molecular weight of 382.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is sourced from PubChem (CID 127038855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).