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

C26H23N3O2 — CID 6405476

IUPACethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H23N3O2/c1-3-31-26(30)23-22(19-10-6-4-7-11-19)24(20-12-8-5-9-13-20)28-29-25(23)27-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3,(H,27,29)
InChIKeyFIDMWZLARBXILM-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.04
Rot. Bonds6

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

ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6405476) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6405476
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Nameethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H23N3O2/c1-3-31-26(30)23-22(19-10-6-4-7-11-19)24(20-12-8-5-9-13-20)28-29-25(23)27-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3,(H,27,29)
InChIKeyFIDMWZLARBXILM-UHFFFAOYSA-N
XLogP6.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6405476) is ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is FIDMWZLARBXILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-31-26(30)23-22(19-10-6-4-7-11-19)24(20-12-8-5-9-13-20)28-29-25(23)27-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6405476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).