4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide

C24H20F3N3O3S — CID 19041301

IUPAC4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1-c1c(CC(F)(F)F)nn(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H20F3N3O3S/c1-33-21-10-6-5-9-19(21)22-20(15-24(25,26)27)29-30(17-7-3-2-4-8-17)23(22)16-11-13-18(14-12-16)34(28,31)32/h2-14H,15H2,1H3,(H2,28,31,32)
InChIKeyONBNTJPBEXHBSZ-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.97
Rot. Bonds6

About 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide

4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 19041301) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID19041301
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1-c1c(CC(F)(F)F)nn(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H20F3N3O3S/c1-33-21-10-6-5-9-19(21)22-20(15-24(25,26)27)29-30(17-7-3-2-4-8-17)23(22)16-11-13-18(14-12-16)34(28,31)32/h2-14H,15H2,1H3,(H2,28,31,32)
InChIKeyONBNTJPBEXHBSZ-UHFFFAOYSA-N
XLogP4.97
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide (CID 19041301) is 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide is COc1ccccc1-c1c(CC(F)(F)F)nn(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is ONBNTJPBEXHBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-33-21-10-6-5-9-19(21)22-20(15-24(25,26)27)29-30(17-7-3-2-4-8-17)23(22)16-11-13-18(14-12-16)34(28,31)32/h2-14H,15H2,1H3,(H2,28,31,32).
What are the key properties of 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide?
4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 19041301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).