5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one

C18H17ClF2N4O2 — CID 69059854

IUPAC5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one
SMILESCCC(C)Cn1c(-c2c(F)cc(O)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C18H17ClF2N4O2/c1-3-10(2)9-24-15(14-12(20)7-11(26)8-13(14)21)16(19)23-17(18(24)27)25-6-4-5-22-25/h4-8,10,26H,3,9H2,1-2H3
InChIKeyLXUGHINPAPGPOS-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.78
Rot. Bonds5

About 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one

5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one (PubChem CID 69059854) has the molecular formula C18H17ClF2N4O2 and a molecular weight of 394.81 g/mol. Its IUPAC name is 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one
PubChem CID69059854
Molecular FormulaC18H17ClF2N4O2
Molecular Weight394.81 g/mol
Exact Mass394.10
IUPAC Name5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one
SMILESCCC(C)Cn1c(-c2c(F)cc(O)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C18H17ClF2N4O2/c1-3-10(2)9-24-15(14-12(20)7-11(26)8-13(14)21)16(19)23-17(18(24)27)25-6-4-5-22-25/h4-8,10,26H,3,9H2,1-2H3
InChIKeyLXUGHINPAPGPOS-UHFFFAOYSA-N
XLogP3.78
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one?
The IUPAC name of 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one (CID 69059854) is 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one.
What is the SMILES notation for 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one?
The canonical SMILES for 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one is CCC(C)Cn1c(-c2c(F)cc(O)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one?
The InChIKey is LXUGHINPAPGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O2/c1-3-10(2)9-24-15(14-12(20)7-11(26)8-13(14)21)16(19)23-17(18(24)27)25-6-4-5-22-25/h4-8,10,26H,3,9H2,1-2H3.
What are the key properties of 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one?
5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one has a molecular weight of 394.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,6-difluoro-4-hydroxyphenyl)-1-(2-methylbutyl)-3-pyrazol-1-ylpyrazin-2-one is sourced from PubChem (CID 69059854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).