2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C17H13F4N3O3S — CID 10158760

IUPAC2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIInChI=1S/C17H13F4N3O3S/c1-27-14-5-3-10(7-12(14)18)13-8-15(17(19,20)21)23-24(13)16-6-4-11(9-22-16)28(2,25)26/h3-9H,1-2H3
InChIKeyGGBLQEBIIHNPPN-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.50
Rot. Bonds4

About 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10158760) has the molecular formula C17H13F4N3O3S and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10158760
Molecular FormulaC17H13F4N3O3S
Molecular Weight415.37 g/mol
Exact Mass415.06
IUPAC Name2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIInChI=1S/C17H13F4N3O3S/c1-27-14-5-3-10(7-12(14)18)13-8-15(17(19,20)21)23-24(13)16-6-4-11(9-22-16)28(2,25)26/h3-9H,1-2H3
InChIKeyGGBLQEBIIHNPPN-UHFFFAOYSA-N
XLogP3.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10158760) is 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F.
What is the InChIKey of 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is GGBLQEBIIHNPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3S/c1-27-14-5-3-10(7-12(14)18)13-8-15(17(19,20)21)23-24(13)16-6-4-11(9-22-16)28(2,25)26/h3-9H,1-2H3.
What are the key properties of 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 415.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10158760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).