ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

C21H30F4N2O4S — CID 142913112

IUPACethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CCC(S(C)(=O)=O)CC2)c(C2CCC(F)CC2)c1C(F)(F)F
InChIInChI=1S/C21H30F4N2O4S/c1-3-31-17(28)12-27-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(26-27)14-6-10-16(11-7-14)32(2,29)30/h13-16H,3-12H2,1-2H3
InChIKeyMEOICGIIIFBDGH-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 142913112) has the molecular formula C21H30F4N2O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID142913112
Molecular FormulaC21H30F4N2O4S
Molecular Weight482.54 g/mol
Exact Mass482.19
IUPAC Nameethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CCC(S(C)(=O)=O)CC2)c(C2CCC(F)CC2)c1C(F)(F)F
InChIInChI=1S/C21H30F4N2O4S/c1-3-31-17(28)12-27-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(26-27)14-6-10-16(11-7-14)32(2,29)30/h13-16H,3-12H2,1-2H3
InChIKeyMEOICGIIIFBDGH-UHFFFAOYSA-N
XLogP4.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.53
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-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 142913112) is ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C2CCC(S(C)(=O)=O)CC2)c(C2CCC(F)CC2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is MEOICGIIIFBDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O4S/c1-3-31-17(28)12-27-20(21(23,24)25)18(13-4-8-15(22)9-5-13)19(26-27)14-6-10-16(11-7-14)32(2,29)30/h13-16H,3-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[4-(4-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 482.54 g/mol, XLogP of 4.53, 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-fluorocyclohexyl)-3-(4-methylsulfonylcyclohexyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 142913112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).