1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

C24H19F3N2O3S — CID 19041344

IUPAC1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19F3N2O3S/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3
InChIKeyJVQRZLRLLRRRIN-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.64
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 19041344) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID19041344
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19F3N2O3S/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3
InChIKeyJVQRZLRLLRRRIN-UHFFFAOYSA-N
XLogP5.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (CID 19041344) is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is COc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is JVQRZLRLLRRRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 472.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19041344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).