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

C25H21N3O3 — CID 135419135

IUPACethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)27-28-24(22)26-19-13-15-20(29)16-14-19/h3-16,29H,2H2,1H3,(H,26,28)
InChIKeyVZYWTHIYOUMYJT-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.44
Rot. Bonds6

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

ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 135419135) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID135419135
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Nameethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)27-28-24(22)26-19-13-15-20(29)16-14-19/h3-16,29H,2H2,1H3,(H,26,28)
InChIKeyVZYWTHIYOUMYJT-UHFFFAOYSA-N
XLogP5.44
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(3,4-dimethylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405477
Ethyl 3-[(3,5-dimethylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405478
Ethyl 3-[(4-methoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409844
Ethyl 3-{[3-(methoxycarbonyl)phenyl]amino}-5,6-diphenylpyridazine-4-carboxylate
CID 6411751
Ethyl {4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}acetate
CID 659332
Ethyl 5,6-diphenyl-3-(phenylamino)pyridazine-4-carboxylate
CID 6405474
Ethyl 3-[(3-methylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405475
Ethyl 3-[(4-methylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405476
Ethyl 3-[(4-fluorophenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6405479
Ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 6405480
Ethyl 3-[(4-ethoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409845
2-[4-[4-[6-[4-(Trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
CID 66615919

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 135419135) is ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2ccc(O)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is VZYWTHIYOUMYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)27-28-24(22)26-19-13-15-20(29)16-14-19/h3-16,29H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 135419135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).