ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate

C20H18FN3O3 — CID 19886165

IUPACethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18FN3O3/c1-2-27-20(26)18-13-19(14-3-7-16(8-4-14)22-11-12-25)24(23-18)17-9-5-15(21)6-10-17/h3-10,12-13,22H,2,11H2,1H3
InChIKeyXGNJUXREQVAIEN-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.47
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate (PubChem CID 19886165) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
PubChem CID19886165
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18FN3O3/c1-2-27-20(26)18-13-19(14-3-7-16(8-4-14)22-11-12-25)24(23-18)17-9-5-15(21)6-10-17/h3-10,12-13,22H,2,11H2,1H3
InChIKeyXGNJUXREQVAIEN-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46091234
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
CID 10548663
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate (CID 19886165) is ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate?
The InChIKey is XGNJUXREQVAIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-2-27-20(26)18-13-19(14-3-7-16(8-4-14)22-11-12-25)24(23-18)17-9-5-15(21)6-10-17/h3-10,12-13,22H,2,11H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19886165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).