4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H18F3N3O3S — CID 54539717

IUPAC4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C19H18F3N3O3S/c1-11-8-12(2)10-13(9-11)16-17(28-3)18(19(20,21)22)24-25(16)14-4-6-15(7-5-14)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27)
InChIKeyZCHDPYQWHPTKJW-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.83
Rot. Bonds4

About 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 54539717) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID54539717
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C19H18F3N3O3S/c1-11-8-12(2)10-13(9-11)16-17(28-3)18(19(20,21)22)24-25(16)14-4-6-15(7-5-14)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27)
InChIKeyZCHDPYQWHPTKJW-UHFFFAOYSA-N
XLogP3.83
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 54539717) is 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cc(C)cc(C)c1.
What is the InChIKey of 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZCHDPYQWHPTKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-11-8-12(2)10-13(9-11)16-17(28-3)18(19(20,21)22)24-25(16)14-4-6-15(7-5-14)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27).
What are the key properties of 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethylphenyl)-4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 54539717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).