ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C8H9F3N2O2 — CID 14049150

IUPACethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-6(8(9,10)11)12-13(5)2/h4H,3H2,1-2H3
InChIKeyDBOBQRXSUWUSEH-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.62
Rot. Bonds2

About ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 14049150) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID14049150
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-6(8(9,10)11)12-13(5)2/h4H,3H2,1-2H3
InChIKeyDBOBQRXSUWUSEH-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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Related Compounds

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 606540
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2743794
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1229838
1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 587757
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 719633
ethyl 4H,6H,7H-pyrazolo(3,2-c)(1,4)oxazine-2-carboxylate
CID 11845785

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 14049150) is ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is DBOBQRXSUWUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-6(8(9,10)11)12-13(5)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-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-5-carboxylate is sourced from PubChem (CID 14049150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).