propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate

C23H24N4O5 — CID 68897361

IUPACpropanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCC(=O)OCOC(=O)c1c(-c2ccccc2)nn(CC)c(=O)c1Nc1cnccc1C
InChIInChI=1S/C23H24N4O5/c1-4-18(28)31-14-32-23(30)19-20(16-9-7-6-8-10-16)26-27(5-2)22(29)21(19)25-17-13-24-12-11-15(17)3/h6-13,25H,4-5,14H2,1-3H3
InChIKeyVBFNLZGQWGEJFO-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.44
Rot. Bonds8

About propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate

propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (PubChem CID 68897361) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
PubChem CID68897361
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Namepropanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCC(=O)OCOC(=O)c1c(-c2ccccc2)nn(CC)c(=O)c1Nc1cnccc1C
InChIInChI=1S/C23H24N4O5/c1-4-18(28)31-14-32-23(30)19-20(16-9-7-6-8-10-16)26-27(5-2)22(29)21(19)25-17-13-24-12-11-15(17)3/h6-13,25H,4-5,14H2,1-3H3
InChIKeyVBFNLZGQWGEJFO-UHFFFAOYSA-N
XLogP3.44
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The IUPAC name of propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (CID 68897361) is propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.
What is the SMILES notation for propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The canonical SMILES for propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is CCC(=O)OCOC(=O)c1c(-c2ccccc2)nn(CC)c(=O)c1Nc1cnccc1C.
What is the InChIKey of propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The InChIKey is VBFNLZGQWGEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-4-18(28)31-14-32-23(30)19-20(16-9-7-6-8-10-16)26-27(5-2)22(29)21(19)25-17-13-24-12-11-15(17)3/h6-13,25H,4-5,14H2,1-3H3.
What are the key properties of propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 68897361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).