ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H11F3N2O2 — CID 2780269

IUPACethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZJGRCTISRZQYRY-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.07
Rot. Bonds3

About ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2780269) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2780269
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZJGRCTISRZQYRY-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-phenyl-5-(trifluoromethyl)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 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2780269) is ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZJGRCTISRZQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2780269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).