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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Related Compounds

N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815271
4-cyano-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815266
4-methyl-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815267
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
1-[4-(4-Fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(4-methylphenyl)sulfonylurea
CID 2810696
N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methanesulfonamide
CID 2812005
N-(1-methyl-3-phenylpyrazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 2815264
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 17501717
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 25472206
N-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 17816742
N-[4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 17816969
N-[4-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 17817047

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).