3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde

C18H13F3N2O4S — CID 166792040

IUPAC3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(OC(F)(F)F)cc3)cc2C=O)cc1
InChIInChI=1S/C18H13F3N2O4S/c1-28(25,26)16-8-2-12(3-9-16)17-13(11-24)10-23(22-17)14-4-6-15(7-5-14)27-18(19,20)21/h2-11H,1H3
InChIKeyZNTGGTHOMOUAKS-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.65
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde

3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 166792040) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID166792040
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(OC(F)(F)F)cc3)cc2C=O)cc1
InChIInChI=1S/C18H13F3N2O4S/c1-28(25,26)16-8-2-12(3-9-16)17-13(11-24)10-23(22-17)14-4-6-15(7-5-14)27-18(19,20)21/h2-11H,1H3
InChIKeyZNTGGTHOMOUAKS-UHFFFAOYSA-N
XLogP3.65
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 170987824
3-(4-methoxyphenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43543075
1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
CID 61264154
1-(2-hydroxyphenyl)-3-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 166792021
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 19355318
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
CID 118819959
3-[4-(trifluoromethoxy)phenyl]-1,2-thiazole-4-carbaldehyde
CID 122477199

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 166792040) is 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is CS(=O)(=O)c1ccc(-c2nn(-c3ccc(OC(F)(F)F)cc3)cc2C=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is ZNTGGTHOMOUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c1-28(25,26)16-8-2-12(3-9-16)17-13(11-24)10-23(22-17)14-4-6-15(7-5-14)27-18(19,20)21/h2-11H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 410.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 166792040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).