2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine

C15H9Cl2F3N4S — CID 18668822

IUPAC2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1cnccn1
InChIInChI=1S/C15H9Cl2F3N4S/c1-25-14-9(12-6-21-2-3-22-12)7-24(23-14)13-10(16)4-8(5-11(13)17)15(18,19)20/h2-7H,1H3
InChIKeyOGLFGTJOKHMHNC-UHFFFAOYSA-N
MW405.23 g/mol
LogP5.38
Rot. Bonds3

About 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine

2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine (PubChem CID 18668822) has the molecular formula C15H9Cl2F3N4S and a molecular weight of 405.23 g/mol. Its IUPAC name is 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine.

Molecular Properties

Compound Name2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine
PubChem CID18668822
Molecular FormulaC15H9Cl2F3N4S
Molecular Weight405.23 g/mol
Exact Mass403.99
IUPAC Name2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1cnccn1
InChIInChI=1S/C15H9Cl2F3N4S/c1-25-14-9(12-6-21-2-3-22-12)7-24(23-14)13-10(16)4-8(5-11(13)17)15(18,19)20/h2-7H,1H3
InChIKeyOGLFGTJOKHMHNC-UHFFFAOYSA-N
XLogP5.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.23
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 14402643
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 154465784
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole
CID 18614774
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
CID 91517519
4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole
CID 21188138
2-pyrazin-2-yl-5-(trifluoromethyl)aniline
CID 114043499
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethenyl-1,2,4-triazole
CID 22645637
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14280199
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine?
The IUPAC name of 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine (CID 18668822) is 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine.
What is the SMILES notation for 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine?
The canonical SMILES for 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine is CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1cnccn1.
What is the InChIKey of 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine?
The InChIKey is OGLFGTJOKHMHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N4S/c1-25-14-9(12-6-21-2-3-22-12)7-24(23-14)13-10(16)4-8(5-11(13)17)15(18,19)20/h2-7H,1H3.
What are the key properties of 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine?
2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine has a molecular weight of 405.23 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazol-4-yl]pyrazine is sourced from PubChem (CID 18668822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).