ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate

C21H20N2O3 — CID 132961393

IUPACethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c(=O)c1-c1ccc(C)cc1
InChIInChI=1S/C21H20N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)20(24)18(22-23-19)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyLCVIYGYUHHFMPS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.90
Rot. Bonds4

About ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate

ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate (PubChem CID 132961393) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
PubChem CID132961393
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c(=O)c1-c1ccc(C)cc1
InChIInChI=1S/C21H20N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)20(24)18(22-23-19)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyLCVIYGYUHHFMPS-UHFFFAOYSA-N
XLogP3.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate?
The IUPAC name of ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate (CID 132961393) is ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c(=O)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate?
The InChIKey is LCVIYGYUHHFMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)20(24)18(22-23-19)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate?
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 132961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).