4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C19H17F3N2O2S — CID 19355295

IUPAC4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17F3N2O2S/c1-11-4-9-15(12(2)10-11)16-17(23-24-18(16)19(20,21)22)13-5-7-14(8-6-13)27(3,25)26/h4-10H,1-3H3,(H,23,24)
InChIKeyHAKSGOACDBHMFY-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.78
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355295) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355295
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17F3N2O2S/c1-11-4-9-15(12(2)10-11)16-17(23-24-18(16)19(20,21)22)13-5-7-14(8-6-13)27(3,25)26/h4-10H,1-3H3,(H,23,24)
InChIKeyHAKSGOACDBHMFY-UHFFFAOYSA-N
XLogP4.78
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
CID 70753911
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 15380227
3-(3,4-dimethylphenyl)-5-phenyl-4-(trifluoromethyl)-1H-pyrazole
CID 132505623
4-{(e)-[4-(Methylsulfonyl)phenyl]diazenyl}-5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazole
CID 166637526
4-(4-fluorophenyl)-3-[4-(methylthio)phenyl]-5-(trifluoromethyl)-1H-pyrazole
CID 15380221
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
N-[5-(2,3-dihydro-1H-inden-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 17870257
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 18914515
4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355193
4-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355212
4-(4-fluoro-2-methylphenyl)-5-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355214

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19355295) is 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is HAKSGOACDBHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-11-4-9-15(12(2)10-11)16-17(23-24-18(16)19(20,21)22)13-5-7-14(8-6-13)27(3,25)26/h4-10H,1-3H3,(H,23,24).
What are the key properties of 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 394.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).