ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

C12H10F2N2O3 — CID 58158459

IUPACethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C12H10F2N2O3/c1-2-19-12(18)8-6-15-16(11(8)17)10-4-3-7(13)5-9(10)14/h3-6,15H,2H2,1H3
InChIKeyNWTIRHOKBPSZEH-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 58158459) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID58158459
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Nameethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C12H10F2N2O3/c1-2-19-12(18)8-6-15-16(11(8)17)10-4-3-7(13)5-9(10)14/h3-6,15H,2H2,1H3
InChIKeyNWTIRHOKBPSZEH-UHFFFAOYSA-N
XLogP1.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 2325678
4-Methoxymethyl-1-phenyl-1H-pyrazol-3-ol
CID 14840399
3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 12485380
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
Propyl 5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 117588124
Ethyl 1-(4-bromophenyl)-5-hydroxy-1H-pyrazole-4-carboxylate
CID 15453913
ethyl 2-(3-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 57766137
Ethyl 1-(4-fluorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 46257789
Methyl 2-[1-(2,5-difluorophenyl)-5-hydroxypyrazol-3-yl]acetate
CID 37967177
Ethyl 3-(4-fluorophenyl)-5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate
CID 15870544
ethyl 2-(4-fluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 22228038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 58158459) is ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is NWTIRHOKBPSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-2-19-12(18)8-6-15-16(11(8)17)10-4-3-7(13)5-9(10)14/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 58158459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).