[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene

C18H15F3N4O2S — CID 166637526

IUPAC[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene
SMILESCc1ccc(-c2n[nH]c(C(F)(F)F)c2/N=N/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-11-3-5-12(6-4-11)15-16(17(25-23-15)18(19,20)21)24-22-13-7-9-14(10-8-13)28(2,26)27/h3-10H,1-2H3,(H,23,25)/b24-22+
InChIKeyLAPMMQYYEITZCY-ZNTNEXAZSA-N
MW408.41 g/mol
LogP5.22
Rot. Bonds4

About [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene

[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene (PubChem CID 166637526) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene
PubChem CID166637526
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene
SMILESCc1ccc(-c2n[nH]c(C(F)(F)F)c2/N=N/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-11-3-5-12(6-4-11)15-16(17(25-23-15)18(19,20)21)24-22-13-7-9-14(10-8-13)28(2,26)27/h3-10H,1-2H3,(H,23,25)/b24-22+
InChIKeyLAPMMQYYEITZCY-ZNTNEXAZSA-N
XLogP5.22
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
1-(4-Methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 162666939
2-(4-Methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]triazole
CID 172433814
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
N-(2,5-difluorophenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792309
N-(3,4-difluorophenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792318
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355295
5-(difluoromethyl)-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355335
4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355343
4-[4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355382

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene?
The IUPAC name of [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene (CID 166637526) is [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene.
What is the SMILES notation for [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene?
The canonical SMILES for [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene is Cc1ccc(-c2n[nH]c(C(F)(F)F)c2/N=N/c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene?
The InChIKey is LAPMMQYYEITZCY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-11-3-5-12(6-4-11)15-16(17(25-23-15)18(19,20)21)24-22-13-7-9-14(10-8-13)28(2,26)27/h3-10H,1-2H3,(H,23,25)/b24-22+.
What are the key properties of [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene?
[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene has a molecular weight of 408.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-(4-methylsulfonylphenyl)diazene is sourced from PubChem (CID 166637526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).