2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine

C18H14F3N3O3S — CID 10158404

IUPAC2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccnc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C18H14F3N3O3S/c1-28(25,26)13-4-6-22-17(9-13)24-14(10-16(23-24)18(19,20)21)11-2-3-15-12(8-11)5-7-27-15/h2-4,6,8-10H,5,7H2,1H3
InChIKeyQUUBBLYNTPJZLF-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine

2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine (PubChem CID 10158404) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
PubChem CID10158404
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccnc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C18H14F3N3O3S/c1-28(25,26)13-4-6-22-17(9-13)24-14(10-16(23-24)18(19,20)21)11-2-3-15-12(8-11)5-7-27-15/h2-4,6,8-10H,5,7H2,1H3
InChIKeyQUUBBLYNTPJZLF-UHFFFAOYSA-N
XLogP3.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.29
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]-4-methylsulfonylpyridine
CID 10158529
2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 12972729
5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)-1,2-oxazole
CID 116861912
2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662519
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyrrolidin-1-ylpyridine
CID 166275105
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
3-(2,3-dihydro-1-benzofuran-5-yl)imidazo[1,2-a]pyrazine
CID 141418101
N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5295684
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyridine
CID 122202103
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine (CID 10158404) is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine is CS(=O)(=O)c1ccnc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)c1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
The InChIKey is QUUBBLYNTPJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-28(25,26)13-4-6-22-17(9-13)24-14(10-16(23-24)18(19,20)21)11-2-3-15-12(8-11)5-7-27-15/h2-4,6,8-10H,5,7H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine?
2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine has a molecular weight of 409.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]-4-methylsulfonylpyridine is sourced from PubChem (CID 10158404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).