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

C25H21N3O3 — CID 6405480

IUPACethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(O)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-10-5-3-6-11-17)23(18-12-7-4-8-13-18)27-28-24(22)26-19-14-9-15-20(29)16-19/h3-16,29H,2H2,1H3,(H,26,28)
InChIKeyHACXRSOETIMJGJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.44
Rot. Bonds6

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

ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6405480) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6405480
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Nameethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(O)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-10-5-3-6-11-17)23(18-12-7-4-8-13-18)27-28-24(22)26-19-14-9-15-20(29)16-19/h3-16,29H,2H2,1H3,(H,26,28)
InChIKeyHACXRSOETIMJGJ-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6405480) is ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2cccc(O)c2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is HACXRSOETIMJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-31-25(30)22-21(17-10-5-3-6-11-17)23(18-12-7-4-8-13-18)27-28-24(22)26-19-14-9-15-20(29)16-19/h3-16,29H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 3-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(3-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-(3-hydroxyanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6405480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).