1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C20H18F4N2O3S — CID 19355329

IUPAC1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H18F4N2O3S/c1-4-26-19(20(22,23)24)17(13-7-10-16(29-2)15(21)11-13)18(25-26)12-5-8-14(9-6-12)30(3,27)28/h5-11H,4H2,1-3H3
InChIKeyWQTFPULLQCWHOQ-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.81
Rot. Bonds5

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

1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19355329) has the molecular formula C20H18F4N2O3S and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19355329
Molecular FormulaC20H18F4N2O3S
Molecular Weight442.43 g/mol
Exact Mass442.10
IUPAC Name1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H18F4N2O3S/c1-4-26-19(20(22,23)24)17(13-7-10-16(29-2)15(21)11-13)18(25-26)12-5-8-14(9-6-12)30(3,27)28/h5-11H,4H2,1-3H3
InChIKeyWQTFPULLQCWHOQ-UHFFFAOYSA-N
XLogP4.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19355329) is 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is WQTFPULLQCWHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3S/c1-4-26-19(20(22,23)24)17(13-7-10-16(29-2)15(21)11-13)18(25-26)12-5-8-14(9-6-12)30(3,27)28/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 442.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).