ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

C19H13ClF4N2O3 — CID 58277396

IUPACethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H13ClF4N2O3/c1-2-28-18(27)16-10-17(11-4-3-5-13(8-11)29-19(22,23)24)26(25-16)12-6-7-15(21)14(20)9-12/h3-10H,2H2,1H3
InChIKeyKAWKCYMCYJWKCK-UHFFFAOYSA-N
MW428.77 g/mol
LogP5.41
Rot. Bonds5

About ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 58277396) has the molecular formula C19H13ClF4N2O3 and a molecular weight of 428.77 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID58277396
Molecular FormulaC19H13ClF4N2O3
Molecular Weight428.77 g/mol
Exact Mass428.06
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H13ClF4N2O3/c1-2-28-18(27)16-10-17(11-4-3-5-13(8-11)29-19(22,23)24)26(25-16)12-6-7-15(21)14(20)9-12/h3-10H,2H2,1H3
InChIKeyKAWKCYMCYJWKCK-UHFFFAOYSA-N
XLogP5.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 58277396) is ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is KAWKCYMCYJWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O3/c1-2-28-18(27)16-10-17(11-4-3-5-13(8-11)29-19(22,23)24)26(25-16)12-6-7-15(21)14(20)9-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 428.77 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58277396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).