ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate

C14H10BrCl2F3N2O3 — CID 54490511

IUPACethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1OC
InChIInChI=1S/C14H10BrCl2F3N2O3/c1-3-25-13(23)9-11(24-2)12(15)22(21-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h4-5H,3H2,1-2H3
InChIKeyXVJXBRBIYASNKK-UHFFFAOYSA-N
MW462.05 g/mol
LogP5.15
Rot. Bonds4

About ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate

ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate (PubChem CID 54490511) has the molecular formula C14H10BrCl2F3N2O3 and a molecular weight of 462.05 g/mol. Its IUPAC name is ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
PubChem CID54490511
Molecular FormulaC14H10BrCl2F3N2O3
Molecular Weight462.05 g/mol
Exact Mass459.92
IUPAC Nameethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1OC
InChIInChI=1S/C14H10BrCl2F3N2O3/c1-3-25-13(23)9-11(24-2)12(15)22(21-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h4-5H,3H2,1-2H3
InChIKeyXVJXBRBIYASNKK-UHFFFAOYSA-N
XLogP5.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.05
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-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

Related Compounds

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
CID 24729116
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 19737188
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170872080
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate (CID 54490511) is ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Br)c1OC.
What is the InChIKey of ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate?
The InChIKey is XVJXBRBIYASNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2F3N2O3/c1-3-25-13(23)9-11(24-2)12(15)22(21-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate?
ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate has a molecular weight of 462.05 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate is sourced from PubChem (CID 54490511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).