ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate

C20H19FN2O4S — CID 15380229

IUPACethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H19FN2O4S/c1-3-27-19(24)13-23-12-18(14-4-8-16(21)9-5-14)20(22-23)15-6-10-17(11-7-15)28(2,25)26/h4-12H,3,13H2,1-2H3
InChIKeyLFAUSUUWBFKMIP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate

ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate (PubChem CID 15380229) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate
PubChem CID15380229
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H19FN2O4S/c1-3-27-19(24)13-23-12-18(14-4-8-16(21)9-5-14)20(22-23)15-6-10-17(11-7-15)28(2,25)26/h4-12H,3,13H2,1-2H3
InChIKeyLFAUSUUWBFKMIP-UHFFFAOYSA-N
XLogP3.32
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate (CID 15380229) is ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate?
The InChIKey is LFAUSUUWBFKMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-3-27-19(24)13-23-12-18(14-4-8-16(21)9-5-14)20(22-23)15-6-10-17(11-7-15)28(2,25)26/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate?
ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate has a molecular weight of 402.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 15380229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).