5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one

C18H16ClF3N4O — CID 24901079

IUPAC5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C18H16ClF3N4O/c1-3-10(2)9-25-15(14-12(21)7-11(20)8-13(14)22)16(19)24-17(18(25)27)26-6-4-5-23-26/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyGHHITMFEHPWKKF-JTQLQIEISA-N
MW396.80 g/mol
LogP4.21
Rot. Bonds5

About 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one

5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (PubChem CID 24901079) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
PubChem CID24901079
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C18H16ClF3N4O/c1-3-10(2)9-25-15(14-12(21)7-11(20)8-13(14)22)16(19)24-17(18(25)27)26-6-4-5-23-26/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyGHHITMFEHPWKKF-JTQLQIEISA-N
XLogP4.21
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The IUPAC name of 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (CID 24901079) is 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The canonical SMILES for 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is CC[C@H](C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The InChIKey is GHHITMFEHPWKKF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-3-10(2)9-25-15(14-12(21)7-11(20)8-13(14)22)16(19)24-17(18(25)27)26-6-4-5-23-26/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one has a molecular weight of 396.80 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is sourced from PubChem (CID 24901079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).