ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate

C12H9BrF2N2O2 — CID 89464890

IUPACethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C12H9BrF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)7-3-4-9(14)10(15)5-7/h3-6H,2H2,1H3
InChIKeyWCHBJBIJJGHIDF-UHFFFAOYSA-N
MW331.12 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate

ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate (PubChem CID 89464890) has the molecular formula C12H9BrF2N2O2 and a molecular weight of 331.12 g/mol. Its IUPAC name is ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
PubChem CID89464890
Molecular FormulaC12H9BrF2N2O2
Molecular Weight331.12 g/mol
Exact Mass329.98
IUPAC Nameethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C12H9BrF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)7-3-4-9(14)10(15)5-7/h3-6H,2H2,1H3
InChIKeyWCHBJBIJJGHIDF-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-bromo-1-(3,4-difluorophenyl)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

Related Compounds

ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
CID 89464679
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 163209376
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
ethyl 1-(3-bromophenyl)-4-[(2-fluorocyclopropyl)amino]pyrazole-3-carboxylate
CID 122508760
ethyl 1-(4-bromo-3-fluorophenyl)-5-chloro-2-ethylimidazole-4-carboxylate
CID 146286624
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate (CID 89464890) is ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)c(F)c2)cc1Br.
What is the InChIKey of ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate?
The InChIKey is WCHBJBIJJGHIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)7-3-4-9(14)10(15)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate?
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate has a molecular weight of 331.12 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 89464890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).