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

C20H17F3N2O4S — CID 54166249

IUPACmethyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-29-19(26)11-13-3-7-15(8-4-13)25-17(12-18(24-25)20(21,22)23)14-5-9-16(10-6-14)30(2,27)28/h3-10,12H,11H2,1-2H3
InChIKeyORVJHSUPVACBFH-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.68
Rot. Bonds5

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

methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate (PubChem CID 54166249) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
PubChem CID54166249
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Namemethyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-29-19(26)11-13-3-7-15(8-4-13)25-17(12-18(24-25)20(21,22)23)14-5-9-16(10-6-14)30(2,27)28/h3-10,12H,11H2,1-2H3
InChIKeyORVJHSUPVACBFH-UHFFFAOYSA-N
XLogP3.68
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate (CID 54166249) is methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate is COC(=O)Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate?
The InChIKey is ORVJHSUPVACBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-29-19(26)11-13-3-7-15(8-4-13)25-17(12-18(24-25)20(21,22)23)14-5-9-16(10-6-14)30(2,27)28/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate?
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate has a molecular weight of 438.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 54166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).