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

C18H16F3N3O3S — CID 10158529

IUPAC2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2cc(S(C)(=O)=O)ccn2)cc1C
InChIInChI=1S/C18H16F3N3O3S/c1-11-8-12(4-5-15(11)27-2)14-10-16(18(19,20)21)23-24(14)17-9-13(6-7-22-17)28(3,25)26/h4-10H,1-3H3
InChIKeyWWMRPGIXFQCSMT-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.67
Rot. Bonds4

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

2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine (PubChem CID 10158529) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
PubChem CID10158529
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2cc(S(C)(=O)=O)ccn2)cc1C
InChIInChI=1S/C18H16F3N3O3S/c1-11-8-12(4-5-15(11)27-2)14-10-16(18(19,20)21)23-24(14)17-9-13(6-7-22-17)28(3,25)26/h4-10H,1-3H3
InChIKeyWWMRPGIXFQCSMT-UHFFFAOYSA-N
XLogP3.67
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 12972729
2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
CID 10158404
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 90721478
5-(3-ethyl-4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 18338144
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
4-[5-(4-methoxy-3-prop-1-enylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54246153
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The IUPAC name of 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine (CID 10158529) is 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine is COc1ccc(-c2cc(C(F)(F)F)nn2-c2cc(S(C)(=O)=O)ccn2)cc1C.
What is the InChIKey of 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The InChIKey is WWMRPGIXFQCSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-11-8-12(4-5-15(11)27-2)14-10-16(18(19,20)21)23-24(14)17-9-13(6-7-22-17)28(3,25)26/h4-10H,1-3H3.
What are the key properties of 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine has a molecular weight of 411.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine is sourced from PubChem (CID 10158529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).