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

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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).