ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

C13H13FN2O3 — CID 68748661

IUPACethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(C)cc2F)[nH]1
InChIInChI=1S/C13H13FN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-8(2)6-9(11)14/h4-7,15H,3H2,1-2H3
InChIKeyLREAYNVVBDEIKK-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.79
Rot. Bonds3

About ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 68748661) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID68748661
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(C)cc2F)[nH]1
InChIInChI=1S/C13H13FN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-8(2)6-9(11)14/h4-7,15H,3H2,1-2H3
InChIKeyLREAYNVVBDEIKK-UHFFFAOYSA-N
XLogP1.79
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 68748661) is ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccc(C)cc2F)[nH]1.
What is the InChIKey of ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is LREAYNVVBDEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-8(2)6-9(11)14/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 68748661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).