4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H16F3N3O2S — CID 19355442

IUPAC4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-11-3-5-12(6-4-11)15-16(23-24(2)17(15)18(19,20)21)13-7-9-14(10-8-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVZTKHDKQGINYDN-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.73
Rot. Bonds3

About 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355442) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355442
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-11-3-5-12(6-4-11)15-16(23-24(2)17(15)18(19,20)21)13-7-9-14(10-8-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVZTKHDKQGINYDN-UHFFFAOYSA-N
XLogP3.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355442) is 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is VZTKHDKQGINYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-11-3-5-12(6-4-11)15-16(23-24(2)17(15)18(19,20)21)13-7-9-14(10-8-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).