ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C7H6BrF3N2O2 — CID 83401817

IUPACethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)n[nH]c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)3-4(7(9,10)11)12-13-5(3)8/h2H2,1H3,(H,12,13)
InChIKeyHYNSZSMXYGJPMD-UHFFFAOYSA-N
MW287.04 g/mol
LogP2.37
Rot. Bonds2

About ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 83401817) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID83401817
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Nameethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)n[nH]c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)3-4(7(9,10)11)12-13-5(3)8/h2H2,1H3,(H,12,13)
InChIKeyHYNSZSMXYGJPMD-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-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-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110461283
ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2315464
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 83401817) is ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Br)n[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is HYNSZSMXYGJPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)3-4(7(9,10)11)12-13-5(3)8/h2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 287.04 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 83401817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).