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

C19H18F3N3O3S — CID 58806683

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-28-16-8-6-15(7-9-16)25-17(12-18(24-25)19(20,21)22)14-4-2-13(3-5-14)10-11-29(23,26)27/h2-9,12H,10-11H2,1H3,(H2,23,26,27)
InChIKeyFYNLYKWUPLATRR-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 58806683) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID58806683
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-28-16-8-6-15(7-9-16)25-17(12-18(24-25)19(20,21)22)14-4-2-13(3-5-14)10-11-29(23,26)27/h2-9,12H,10-11H2,1H3,(H2,23,26,27)
InChIKeyFYNLYKWUPLATRR-UHFFFAOYSA-N
XLogP3.40
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide (CID 58806683) is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCS(N)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is FYNLYKWUPLATRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-28-16-8-6-15(7-9-16)25-17(12-18(24-25)19(20,21)22)14-4-2-13(3-5-14)10-11-29(23,26)27/h2-9,12H,10-11H2,1H3,(H2,23,26,27).
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide?
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58806683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).