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

C28H25N3O4 — CID 23767913

IUPACethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2C(=O)OCC)cc1
InChIInChI=1S/C28H25N3O4/c1-3-34-27(32)21-15-17-22(18-16-21)29-26-24(28(33)35-4-2)23(19-11-7-5-8-12-19)25(30-31-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,29,31)
InChIKeyCYZIXZVZQIFHGH-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.91
Rot. Bonds8

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

ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 23767913) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID23767913
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Nameethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2C(=O)OCC)cc1
InChIInChI=1S/C28H25N3O4/c1-3-34-27(32)21-15-17-22(18-16-21)29-26-24(28(33)35-4-2)23(19-11-7-5-8-12-19)25(30-31-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,29,31)
InChIKeyCYZIXZVZQIFHGH-UHFFFAOYSA-N
XLogP5.91
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(4-cyano-1-methylpyrazol-5-yl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 108775301
2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777947
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 101042049
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
ethyl 3-(4-ethylpiperazin-1-yl)-5,6-diphenylpyridazine-4-carboxylate
CID 23907149
ethyl 4-[(5-amino-3-anilino-1H-pyrazole-4-carbonyl)amino]benzoate
CID 155804065
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate
CID 166611280

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 23767913) is ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is CYZIXZVZQIFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-3-34-27(32)21-15-17-22(18-16-21)29-26-24(28(33)35-4-2)23(19-11-7-5-8-12-19)25(30-31-26)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,29,31).
What are the key properties of ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 23767913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).