ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate

C21H17ClN2O3 — CID 141236167

IUPACethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=C=O)c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c1-2-27-21(26)20-12-19(16-8-10-18(22)11-9-16)23-24(20)13-17(14-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3
InChIKeyIJYSPSJFINJLNE-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.30
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate (PubChem CID 141236167) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate
PubChem CID141236167
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Nameethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=C=O)c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c1-2-27-21(26)20-12-19(16-8-10-18(22)11-9-16)23-24(20)13-17(14-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3
InChIKeyIJYSPSJFINJLNE-UHFFFAOYSA-N
XLogP4.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate (CID 141236167) is ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(=C=O)c1ccccc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate?
The InChIKey is IJYSPSJFINJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-2-27-21(26)20-12-19(16-8-10-18(22)11-9-16)23-24(20)13-17(14-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-(3-oxo-2-phenylprop-2-enyl)pyrazole-5-carboxylate is sourced from PubChem (CID 141236167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).