ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate

C27H25N3O3 — CID 6409845

IUPACethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-3-32-22-17-15-21(16-18-22)28-26-24(27(31)33-4-2)23(19-11-7-5-8-12-19)25(29-30-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,28,30)
InChIKeyJSEKOJVYOFLPNZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.13
Rot. Bonds8

About ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate

ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6409845) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6409845
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Nameethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-3-32-22-17-15-21(16-18-22)28-26-24(27(31)33-4-2)23(19-11-7-5-8-12-19)25(29-30-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,28,30)
InChIKeyJSEKOJVYOFLPNZ-UHFFFAOYSA-N
XLogP6.13
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6409845) is ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2ccc(OCC)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is JSEKOJVYOFLPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-3-32-22-17-15-21(16-18-22)28-26-24(27(31)33-4-2)23(19-11-7-5-8-12-19)25(29-30-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,28,30).
What are the key properties of ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6409845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).