3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole

C21H19F3N2O3S — CID 155808457

IUPAC3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)n3)ccc2O1
InChIInChI=1S/C21H19F3N2O3S/c1-20(2)11-9-15-13-14(3-8-19(15)29-20)18-10-12-26(25-18)30(27,28)17-6-4-16(5-7-17)21(22,23)24/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyLZKACOWRMLSSRJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.91
Rot. Bonds3

About 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole

3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole (PubChem CID 155808457) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
PubChem CID155808457
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
SMILESCC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)n3)ccc2O1
InChIInChI=1S/C21H19F3N2O3S/c1-20(2)11-9-15-13-14(3-8-19(15)29-20)18-10-12-26(25-18)30(27,28)17-6-4-16(5-7-17)21(22,23)24/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyLZKACOWRMLSSRJ-UHFFFAOYSA-N
XLogP4.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole (CID 155808457) is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole is CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)n3)ccc2O1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
The InChIKey is LZKACOWRMLSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-20(2)11-9-15-13-14(3-8-19(15)29-20)18-10-12-26(25-18)30(27,28)17-6-4-16(5-7-17)21(22,23)24/h3-8,10,12-13H,9,11H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole?
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole has a molecular weight of 436.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole is sourced from PubChem (CID 155808457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).