ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate

C31H27Cl4N3O5 — CID 68929508

IUPACethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2ccc(Cl)cc2Cl)C1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2.C13H13Cl2NO3/c1-2-24-18(23)15-11-17(12-6-4-3-5-7-12)22(21-15)16-9-8-13(19)10-14(16)20;1-2-18-13(17)12-7-10(19-16-12)5-8-3-4-9(14)6-11(8)15/h3-11H,2H2,1H3;3-4,6,10H,2,5,7H2,1H3
InChIKeyDCBUOXLZIGZQSX-UHFFFAOYSA-N
MW663.39 g/mol
LogP8.27
Rot. Bonds8

About ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate

ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate (PubChem CID 68929508) has the molecular formula C31H27Cl4N3O5 and a molecular weight of 663.39 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
PubChem CID68929508
Molecular FormulaC31H27Cl4N3O5
Molecular Weight663.39 g/mol
Exact Mass661.07
IUPAC Nameethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2ccc(Cl)cc2Cl)C1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2.C13H13Cl2NO3/c1-2-24-18(23)15-11-17(12-6-4-3-5-7-12)22(21-15)16-9-8-13(19)10-14(16)20;1-2-18-13(17)12-7-10(19-16-12)5-8-3-4-9(14)6-11(8)15/h3-11H,2H2,1H3;3-4,6,10H,2,5,7H2,1H3
InChIKeyDCBUOXLZIGZQSX-UHFFFAOYSA-N
XLogP8.27
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.39
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate (CID 68929508) is ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate is CCOC(=O)C1=NOC(Cc2ccc(Cl)cc2Cl)C1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate?
The InChIKey is DCBUOXLZIGZQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2.C13H13Cl2NO3/c1-2-24-18(23)15-11-17(12-6-4-3-5-7-12)22(21-15)16-9-8-13(19)10-14(16)20;1-2-18-13(17)12-7-10(19-16-12)5-8-3-4-9(14)6-11(8)15/h3-11H,2H2,1H3;3-4,6,10H,2,5,7H2,1H3.
What are the key properties of ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate?
ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate has a molecular weight of 663.39 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 68929508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).