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

C13H11F3N2O3 — CID 82990626

IUPACethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-17-18(11(10)19)9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,2H2,1H3
InChIKeyZTNNSKXAYWAVHI-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.22
Rot. Bonds3

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

ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate (PubChem CID 82990626) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate
PubChem CID82990626
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-17-18(11(10)19)9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,2H2,1H3
InChIKeyZTNNSKXAYWAVHI-UHFFFAOYSA-N
XLogP2.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate (CID 82990626) is ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate is CCOC(=O)C1C=NN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate?
The InChIKey is ZTNNSKXAYWAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-17-18(11(10)19)9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate?
ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 82990626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).