ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

C19H14ClF3N2O3 — CID 58277354

IUPACethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF3N2O3/c1-2-27-18(26)16-11-17(25(24-16)14-7-4-6-13(20)10-14)12-5-3-8-15(9-12)28-19(21,22)23/h3-11H,2H2,1H3
InChIKeyFJMYAWUNHYPJQB-UHFFFAOYSA-N
MW410.78 g/mol
LogP5.27
Rot. Bonds5

About ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 58277354) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID58277354
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Nameethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF3N2O3/c1-2-27-18(26)16-11-17(25(24-16)14-7-4-6-13(20)10-14)12-5-3-8-15(9-12)28-19(21,22)23/h3-11H,2H2,1H3
InChIKeyFJMYAWUNHYPJQB-UHFFFAOYSA-N
XLogP5.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 58277354) is ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is FJMYAWUNHYPJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c1-2-27-18(26)16-11-17(25(24-16)14-7-4-6-13(20)10-14)12-5-3-8-15(9-12)28-19(21,22)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 410.78 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58277354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).