2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine

C17H12F5N3O2S — CID 91514197

IUPAC2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine
SMILESCc1cccc(-c2cn(-c3cc(F)c(S(C)(=O)=O)c(F)c3)nc2C(F)(F)F)n1
InChIInChI=1S/C17H12F5N3O2S/c1-9-4-3-5-14(23-9)11-8-25(24-16(11)17(20,21)22)10-6-12(18)15(13(19)7-10)28(2,26)27/h3-8H,1-2H3
InChIKeyKAVWBTBIWYIRBX-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.94
Rot. Bonds3

About 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine

2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine (PubChem CID 91514197) has the molecular formula C17H12F5N3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine
PubChem CID91514197
Molecular FormulaC17H12F5N3O2S
Molecular Weight417.36 g/mol
Exact Mass417.06
IUPAC Name2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine
SMILESCc1cccc(-c2cn(-c3cc(F)c(S(C)(=O)=O)c(F)c3)nc2C(F)(F)F)n1
InChIInChI=1S/C17H12F5N3O2S/c1-9-4-3-5-14(23-9)11-8-25(24-16(11)17(20,21)22)10-6-12(18)15(13(19)7-10)28(2,26)27/h3-8H,1-2H3
InChIKeyKAVWBTBIWYIRBX-UHFFFAOYSA-N
XLogP3.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine
CID 22747015
4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole
CID 54317477
2-methyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine
CID 162575934
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-5-yl]methanol
CID 22745420
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22745619
4-[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 19085974
2-methyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
CID 162575936
4-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(6-methyl-2-pyridinyl)pyrazole-1-sulfonamide
CID 69350901
4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 22747250
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene
CID 22745850
2-fluoro-4-[4-(6-methyl-2-pyridinyl)thiophen-3-yl]benzenesulfonamide
CID 139972097

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine?
The IUPAC name of 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine (CID 91514197) is 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine.
What is the SMILES notation for 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine?
The canonical SMILES for 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine is Cc1cccc(-c2cn(-c3cc(F)c(S(C)(=O)=O)c(F)c3)nc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine?
The InChIKey is KAVWBTBIWYIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2S/c1-9-4-3-5-14(23-9)11-8-25(24-16(11)17(20,21)22)10-6-12(18)15(13(19)7-10)28(2,26)27/h3-8H,1-2H3.
What are the key properties of 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine?
2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine has a molecular weight of 417.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine is sourced from PubChem (CID 91514197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).