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

C22H22N4O5 — CID 11676167

IUPACacetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCOC(C)=O)c(Nc2cnccc2C)c1=O
InChIInChI=1S/C22H22N4O5/c1-4-26-21(28)20(24-17-12-23-11-10-14(17)2)18(22(29)31-13-30-15(3)27)19(25-26)16-8-6-5-7-9-16/h5-12,24H,4,13H2,1-3H3
InChIKeyWVXAYOXGMVTBSY-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.05
Rot. Bonds7

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

acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (PubChem CID 11676167) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
PubChem CID11676167
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameacetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCOC(C)=O)c(Nc2cnccc2C)c1=O
InChIInChI=1S/C22H22N4O5/c1-4-26-21(28)20(24-17-12-23-11-10-14(17)2)18(22(29)31-13-30-15(3)27)19(25-26)16-8-6-5-7-9-16/h5-12,24H,4,13H2,1-3H3
InChIKeyWVXAYOXGMVTBSY-UHFFFAOYSA-N
XLogP3.05
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.05
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 acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The IUPAC name of acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (CID 11676167) is acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.
What is the SMILES notation for acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The canonical SMILES for acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OCOC(C)=O)c(Nc2cnccc2C)c1=O.
What is the InChIKey of acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The InChIKey is WVXAYOXGMVTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-26-21(28)20(24-17-12-23-11-10-14(17)2)18(22(29)31-13-30-15(3)27)19(25-26)16-8-6-5-7-9-16/h5-12,24H,4,13H2,1-3H3.
What are the key properties of acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 11676167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).