ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate

C12H15F3N2O3 — CID 156901509

IUPACethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-8(12(13,14)15)7-17(16-10)9-5-3-4-6-20-9/h7,9H,2-6H2,1H3
InChIKeyRCZTVWYZMYMEHZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.78
Rot. Bonds3

About ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate

ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 156901509) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID156901509
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-8(12(13,14)15)7-17(16-10)9-5-3-4-6-20-9/h7,9H,2-6H2,1H3
InChIKeyRCZTVWYZMYMEHZ-UHFFFAOYSA-N
XLogP2.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-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 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate (CID 156901509) is ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is RCZTVWYZMYMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-8(12(13,14)15)7-17(16-10)9-5-3-4-6-20-9/h7,9H,2-6H2,1H3.
What are the key properties of ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 156901509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).