benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

C47H45N9O7 — CID 69379029

IUPACbenzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCC(=O)N(C)C)c(Nc2cccnc2)c1=O.CCn1nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C25H22N4O3.C22H23N5O4/c1-2-29-24(30)23(27-20-14-9-15-26-16-20)21(22(28-29)19-12-7-4-8-13-19)25(31)32-17-18-10-5-3-6-11-18;1-4-27-21(29)20(24-16-11-8-12-23-13-16)18(22(30)31-14-17(28)26(2)3)19(25-27)15-9-6-5-7-10-15/h3-16,27H,2,17H2,1H3;5-13,24H,4,14H2,1-3H3
InChIKeyCORAPSXXOFIWEO-UHFFFAOYSA-N
MW847.93 g/mol
LogP6.74
Rot. Bonds14

About benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (PubChem CID 69379029) has the molecular formula C47H45N9O7 and a molecular weight of 847.93 g/mol. Its IUPAC name is benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
PubChem CID69379029
Molecular FormulaC47H45N9O7
Molecular Weight847.93 g/mol
Exact Mass847.34
IUPAC Namebenzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCC(=O)N(C)C)c(Nc2cccnc2)c1=O.CCn1nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C25H22N4O3.C22H23N5O4/c1-2-29-24(30)23(27-20-14-9-15-26-16-20)21(22(28-29)19-12-7-4-8-13-19)25(31)32-17-18-10-5-3-6-11-18;1-4-27-21(29)20(24-16-11-8-12-23-13-16)18(22(30)31-14-17(28)26(2)3)19(25-27)15-9-6-5-7-10-15/h3-16,27H,2,17H2,1H3;5-13,24H,4,14H2,1-3H3
InChIKeyCORAPSXXOFIWEO-UHFFFAOYSA-N
XLogP6.74
TPSA192.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.93
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The IUPAC name of benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (CID 69379029) is benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.
What is the SMILES notation for benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The canonical SMILES for benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OCC(=O)N(C)C)c(Nc2cccnc2)c1=O.CCn1nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c(Nc2cccnc2)c1=O.
What is the InChIKey of benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The InChIKey is CORAPSXXOFIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3.C22H23N5O4/c1-2-29-24(30)23(27-20-14-9-15-26-16-20)21(22(28-29)19-12-7-4-8-13-19)25(31)32-17-18-10-5-3-6-11-18;1-4-27-21(29)20(24-16-11-8-12-23-13-16)18(22(30)31-14-17(28)26(2)3)19(25-27)15-9-6-5-7-10-15/h3-16,27H,2,17H2,1H3;5-13,24H,4,14H2,1-3H3.
What are the key properties of benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate has a molecular weight of 847.93 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is sourced from PubChem (CID 69379029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).