ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate

C13H11BrClF3N2O3 — CID 171614606

IUPACethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Br)=NN1c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11BrClF3N2O3/c1-2-22-12(21)10-6-11(14)19-20(10)9-4-3-7(5-8(9)15)23-13(16,17)18/h3-5,10H,2,6H2,1H3
InChIKeyIJXYNRUUUQZDTH-UHFFFAOYSA-N
MW415.59 g/mol
LogP4.09
Rot. Bonds4

About ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate

ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate (PubChem CID 171614606) has the molecular formula C13H11BrClF3N2O3 and a molecular weight of 415.59 g/mol. Its IUPAC name is ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
PubChem CID171614606
Molecular FormulaC13H11BrClF3N2O3
Molecular Weight415.59 g/mol
Exact Mass413.96
IUPAC Nameethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Br)=NN1c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11BrClF3N2O3/c1-2-22-12(21)10-6-11(14)19-20(10)9-4-3-7(5-8(9)15)23-13(16,17)18/h3-5,10H,2,6H2,1H3
InChIKeyIJXYNRUUUQZDTH-UHFFFAOYSA-N
XLogP4.09
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-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 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate (CID 171614606) is ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(Br)=NN1c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is IJXYNRUUUQZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF3N2O3/c1-2-22-12(21)10-6-11(14)19-20(10)9-4-3-7(5-8(9)15)23-13(16,17)18/h3-5,10H,2,6H2,1H3.
What are the key properties of ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 415.59 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 171614606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).