ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate

C20H17Cl2N3O3 — CID 46919421

IUPACethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C/C(=N/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3/c1-2-28-20(26)19-11-17(13-3-7-15(21)8-4-13)23-25(19)12-18(24-27)14-5-9-16(22)10-6-14/h3-11,27H,2,12H2,1H3/b24-18-
InChIKeyGDTKWTFKKHQBGX-MOHJPFBDSA-N
MW418.28 g/mol
LogP4.91
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate (PubChem CID 46919421) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate
PubChem CID46919421
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Nameethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C/C(=N/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3/c1-2-28-20(26)19-11-17(13-3-7-15(21)8-4-13)23-25(19)12-18(24-27)14-5-9-16(22)10-6-14/h3-11,27H,2,12H2,1H3/b24-18-
InChIKeyGDTKWTFKKHQBGX-MOHJPFBDSA-N
XLogP4.91
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate (CID 46919421) is ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C/C(=N/O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate?
The InChIKey is GDTKWTFKKHQBGX-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-2-28-20(26)19-11-17(13-3-7-15(21)8-4-13)23-25(19)12-18(24-27)14-5-9-16(22)10-6-14/h3-11,27H,2,12H2,1H3/b24-18-.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 46919421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).