ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate

C18H15F9N2O3S — CID 86644473

IUPACethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)(F)C(F)(F)F)nn1-c1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C18H15F9N2O3S/c1-3-31-15(30)12-6-14(32-7-16(20,21)18(25,26)27)28-29(12)11-5-13(9(2)4-10(11)19)33-8-17(22,23)24/h4-6H,3,7-8H2,1-2H3
InChIKeyOPHRVJHNBLQKLB-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.73
Rot. Bonds8

About ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate

ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate (PubChem CID 86644473) has the molecular formula C18H15F9N2O3S and a molecular weight of 510.38 g/mol. Its IUPAC name is ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate
PubChem CID86644473
Molecular FormulaC18H15F9N2O3S
Molecular Weight510.38 g/mol
Exact Mass510.07
IUPAC Nameethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)(F)C(F)(F)F)nn1-c1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C18H15F9N2O3S/c1-3-31-15(30)12-6-14(32-7-16(20,21)18(25,26)27)28-29(12)11-5-13(9(2)4-10(11)19)33-8-17(22,23)24/h4-6H,3,7-8H2,1-2H3
InChIKeyOPHRVJHNBLQKLB-UHFFFAOYSA-N
XLogP5.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate (CID 86644473) is ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate is CCOC(=O)c1cc(OCC(F)(F)C(F)(F)F)nn1-c1cc(SCC(F)(F)F)c(C)cc1F.
What is the InChIKey of ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate?
The InChIKey is OPHRVJHNBLQKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F9N2O3S/c1-3-31-15(30)12-6-14(32-7-16(20,21)18(25,26)27)28-29(12)11-5-13(9(2)4-10(11)19)33-8-17(22,23)24/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate?
ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate has a molecular weight of 510.38 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxylate is sourced from PubChem (CID 86644473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).