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

C19H15F3N4O2S — CID 67646264

IUPACN-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O2S/c1-13-7-9-14(10-8-13)16-17(19(20,21)22)26(12-11-23)24-18(16)25-29(27,28)15-5-3-2-4-6-15/h2-10H,12H2,1H3,(H,24,25)
InChIKeyGFXLBWURIFKFHP-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.20
Rot. Bonds5

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

N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646264) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646264
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC NameN-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O2S/c1-13-7-9-14(10-8-13)16-17(19(20,21)22)26(12-11-23)24-18(16)25-29(27,28)15-5-3-2-4-6-15/h2-10H,12H2,1H3,(H,24,25)
InChIKeyGFXLBWURIFKFHP-UHFFFAOYSA-N
XLogP4.20
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646264) is N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1.
What is the InChIKey of N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is GFXLBWURIFKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-13-7-9-14(10-8-13)16-17(19(20,21)22)26(12-11-23)24-18(16)25-29(27,28)15-5-3-2-4-6-15/h2-10H,12H2,1H3,(H,24,25).
What are the key properties of N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 420.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).