ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

C13H11F3N2O3 — CID 66854671

IUPACethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-11(19)18(17-10)9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,2H2,1H3
InChIKeyCUDUBTHGUBLRGS-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.36
Rot. Bonds3

About ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 66854671) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID66854671
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-11(19)18(17-10)9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,2H2,1H3
InChIKeyCUDUBTHGUBLRGS-UHFFFAOYSA-N
XLogP2.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-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 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (CID 66854671) is ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is CUDUBTHGUBLRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-11(19)18(17-10)9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,2H2,1H3.
What are the key properties of ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 66854671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).