3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole

C23H17F5N2O2S2 — CID 143385944

IUPAC3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCOC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H17F5N2O2S2/c1-32-23(27,28)21-13-18(30(29-21)17-9-4-3-8-16(17)22(24,25)26)20-11-10-19(33-20)14-6-5-7-15(12-14)34(2)31/h3-13H,1-2H3
InChIKeyXLTWERUDENIQFG-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.72
Rot. Bonds6

About 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole

3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole (PubChem CID 143385944) has the molecular formula C23H17F5N2O2S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
PubChem CID143385944
Molecular FormulaC23H17F5N2O2S2
Molecular Weight512.53 g/mol
Exact Mass512.07
IUPAC Name3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCOC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H17F5N2O2S2/c1-32-23(27,28)21-13-18(30(29-21)17-9-4-3-8-16(17)22(24,25)26)20-11-10-19(33-20)14-6-5-7-15(12-14)34(2)31/h3-13H,1-2H3
InChIKeyXLTWERUDENIQFG-UHFFFAOYSA-N
XLogP6.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 143385526
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141164267
1-(2,5-dichlorophenyl)-5-(5-phenylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 141164287
[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate
CID 150634139
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole
CID 68655573
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid
CID 68655608
1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656103
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 69120821

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole (CID 143385944) is 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole is COC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is XLTWERUDENIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O2S2/c1-32-23(27,28)21-13-18(30(29-21)17-9-4-3-8-16(17)22(24,25)26)20-11-10-19(33-20)14-6-5-7-15(12-14)34(2)31/h3-13H,1-2H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole?
3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 512.53 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 143385944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).