4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H18F3N3O3S — CID 10836128

IUPAC4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H18F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyFDAUDEPTKJFWGY-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.78
Rot. Bonds5

About 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10836128) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10836128
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H18F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyFDAUDEPTKJFWGY-UHFFFAOYSA-N
XLogP3.78
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10836128) is 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC.
What is the InChIKey of 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FDAUDEPTKJFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27).
What are the key properties of 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10836128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).