ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C10H11F3N2O2 — CID 69129322

IUPACethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESC=CCc1[nH]nc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C10H11F3N2O2/c1-3-5-6-7(9(16)17-4-2)8(15-14-6)10(11,12)13/h3H,1,4-5H2,2H3,(H,14,15)
InChIKeyFVKXDALDWQVHGE-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.33
Rot. Bonds4

About ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 69129322) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID69129322
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESC=CCc1[nH]nc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C10H11F3N2O2/c1-3-5-6-7(9(16)17-4-2)8(15-14-6)10(11,12)13/h3H,1,4-5H2,2H3,(H,14,15)
InChIKeyFVKXDALDWQVHGE-UHFFFAOYSA-N
XLogP2.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 5-prop-2-enyl-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-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 69129322) is ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is C=CCc1[nH]nc(C(F)(F)F)c1C(=O)OCC.
What is the InChIKey of ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is FVKXDALDWQVHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-3-5-6-7(9(16)17-4-2)8(15-14-6)10(11,12)13/h3H,1,4-5H2,2H3,(H,14,15).
What are the key properties of ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 248.20 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 69129322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).