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

C17H14F3N3O3S — CID 18624120

IUPAC2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-26-12-5-3-11(4-6-12)14-9-15(17(18,19)20)22-23(14)16-8-7-13(10-21-16)27(2,24)25/h3-10H,1-2H3
InChIKeyLBQJSFYZGDEZEE-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.37
Rot. Bonds4

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

2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 18624120) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID18624120
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-26-12-5-3-11(4-6-12)14-9-15(17(18,19)20)22-23(14)16-8-7-13(10-21-16)27(2,24)25/h3-10H,1-2H3
InChIKeyLBQJSFYZGDEZEE-UHFFFAOYSA-N
XLogP3.37
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 18624120) is 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is LBQJSFYZGDEZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-26-12-5-3-11(4-6-12)14-9-15(17(18,19)20)22-23(14)16-8-7-13(10-21-16)27(2,24)25/h3-10H,1-2H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 397.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 18624120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).