ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C8H9F3N2O2 — CID 2782970

IUPACethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKeyZZEXDJGNURSJOF-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.62
Rot. Bonds2

About ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2782970) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2782970
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKeyZZEXDJGNURSJOF-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 2782970) is ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZZEXDJGNURSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2782970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).