ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate

C13H11F3N2O3 — CID 1081075

IUPACethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)8-3-5-9(6-4-8)18-11(19)7-10(17-18)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyBXNKBHBSGPEBNU-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.52
Rot. Bonds3

About ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate

ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate (PubChem CID 1081075) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate
PubChem CID1081075
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)8-3-5-9(6-4-8)18-11(19)7-10(17-18)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyBXNKBHBSGPEBNU-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate (CID 1081075) is ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C(F)(F)F)CC2=O)cc1.
What is the InChIKey of ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate?
The InChIKey is BXNKBHBSGPEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)8-3-5-9(6-4-8)18-11(19)7-10(17-18)13(14,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate?
ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate has a molecular weight of 300.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoate is sourced from PubChem (CID 1081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).