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

C7H6BrF3N2O2 — CID 171093651

IUPACethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)4-3(7(9,10)11)5(8)13-12-4/h2H2,1H3,(H,12,13)
InChIKeyYMHSPVMBFQRDEK-UHFFFAOYSA-N
MW287.04 g/mol
LogP2.37
Rot. Bonds2

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

ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate (PubChem CID 171093651) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate
PubChem CID171093651
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Nameethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)4-3(7(9,10)11)5(8)13-12-4/h2H2,1H3,(H,12,13)
InChIKeyYMHSPVMBFQRDEK-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 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate (CID 171093651) is ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(Br)c1C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is YMHSPVMBFQRDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)4-3(7(9,10)11)5(8)13-12-4/h2H2,1H3,(H,12,13).
What are the key properties of ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-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 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 171093651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).