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

C19H14F4N4O2S — CID 67646337

IUPACN-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H14F4N4O2S/c1-12-7-8-13(11-15(12)20)16-17(19(21,22)23)27(10-9-24)25-18(16)26-30(28,29)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,25,26)
InChIKeyQCPKMJOOSHSQSP-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.34
Rot. Bonds5

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

N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646337) has the molecular formula C19H14F4N4O2S and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646337
Molecular FormulaC19H14F4N4O2S
Molecular Weight438.41 g/mol
Exact Mass438.08
IUPAC NameN-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H14F4N4O2S/c1-12-7-8-13(11-15(12)20)16-17(19(21,22)23)27(10-9-24)25-18(16)26-30(28,29)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,25,26)
InChIKeyQCPKMJOOSHSQSP-UHFFFAOYSA-N
XLogP4.34
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646264
N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645494
N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 67644840
N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646273
N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646351
N-[1-methyl-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645514
N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645250
N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646089
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
N-[1-benzyl-5-methyl-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67647245
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645347

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646337) is N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C(F)(F)F)cc1F.
What is the InChIKey of N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QCPKMJOOSHSQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2S/c1-12-7-8-13(11-15(12)20)16-17(19(21,22)23)27(10-9-24)25-18(16)26-30(28,29)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,25,26).
What are the key properties of N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 438.41 g/mol, XLogP of 4.34, 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-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).