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

C8H9F3N2O2 — CID 70102350

IUPACethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13)
InChIKeyNWWMRPQFYNSAQH-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.91
Rot. Bonds2

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

ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 70102350) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID70102350
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13)
InChIKeyNWWMRPQFYNSAQH-UHFFFAOYSA-N
XLogP1.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-methyl-3-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 70102350) is ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is NWWMRPQFYNSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70102350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).