ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate

C13H11F3N2O3 — CID 166162134

IUPACethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(Cc2cc(F)c(F)cc2F)[nH]1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-13(20)11-5-12(19)18(17-11)6-7-3-9(15)10(16)4-8(7)14/h3-5,17H,2,6H2,1H3
InChIKeyVMIKUZQTIMBPPI-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.82
Rot. Bonds4

About ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate

ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 166162134) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
PubChem CID166162134
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(Cc2cc(F)c(F)cc2F)[nH]1
InChIInChI=1S/C13H11F3N2O3/c1-2-21-13(20)11-5-12(19)18(17-11)6-7-3-9(15)10(16)4-8(7)14/h3-5,17H,2,6H2,1H3
InChIKeyVMIKUZQTIMBPPI-UHFFFAOYSA-N
XLogP1.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate (CID 166162134) is ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(Cc2cc(F)c(F)cc2F)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is VMIKUZQTIMBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-13(20)11-5-12(19)18(17-11)6-7-3-9(15)10(16)4-8(7)14/h3-5,17H,2,6H2,1H3.
What are the key properties of ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 166162134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).