ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

C21H22N4O3 — CID 11653739

IUPACethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)nn(CC)c(=O)c1Nc1cccnc1
InChIInChI=1S/C21H22N4O3/c1-4-25-20(26)19(23-16-7-6-12-22-13-16)17(21(27)28-5-2)18(24-25)15-10-8-14(3)9-11-15/h6-13,23H,4-5H2,1-3H3
InChIKeyPQGZHXNWJLCHFV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.55
Rot. Bonds6

About ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (PubChem CID 11653739) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
PubChem CID11653739
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)nn(CC)c(=O)c1Nc1cccnc1
InChIInChI=1S/C21H22N4O3/c1-4-25-20(26)19(23-16-7-6-12-22-13-16)17(21(27)28-5-2)18(24-25)15-10-8-14(3)9-11-15/h6-13,23H,4-5H2,1-3H3
InChIKeyPQGZHXNWJLCHFV-UHFFFAOYSA-N
XLogP3.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (CID 11653739) is ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)nn(CC)c(=O)c1Nc1cccnc1.
What is the InChIKey of ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The InChIKey is PQGZHXNWJLCHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-25-20(26)19(23-16-7-6-12-22-13-16)17(21(27)28-5-2)18(24-25)15-10-8-14(3)9-11-15/h6-13,23H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is sourced from PubChem (CID 11653739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).