ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate

C21H19F3N2O4S — CID 19355191

IUPACethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H19F3N2O4S/c1-3-30-17(27)13-26-20(21(22,23)24)18(14-7-5-4-6-8-14)19(25-26)15-9-11-16(12-10-15)31(2,28)29/h4-12H,3,13H2,1-2H3
InChIKeyISKZIMRWVDPAPM-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19355191) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID19355191
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Nameethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H19F3N2O4S/c1-3-30-17(27)13-26-20(21(22,23)24)18(14-7-5-4-6-8-14)19(25-26)15-9-11-16(12-10-15)31(2,28)29/h4-12H,3,13H2,1-2H3
InChIKeyISKZIMRWVDPAPM-UHFFFAOYSA-N
XLogP4.20
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 19355191) is ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is ISKZIMRWVDPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-3-30-17(27)13-26-20(21(22,23)24)18(14-7-5-4-6-8-14)19(25-26)15-9-11-16(12-10-15)31(2,28)29/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 452.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19355191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).