ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H20FN3O3 — CID 18571466

IUPACethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)20-18(23-13-15-6-8-16(22)9-7-15)12-19(26)25(24-20)17-10-4-14(2)5-11-17/h4-12,23H,3,13H2,1-2H3
InChIKeyFTQKUOUFDUQYAV-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.47
Rot. Bonds6

About ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571466) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571466
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)20-18(23-13-15-6-8-16(22)9-7-15)12-19(26)25(24-20)17-10-4-14(2)5-11-17/h4-12,23H,3,13H2,1-2H3
InChIKeyFTQKUOUFDUQYAV-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18571466) is ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is FTQKUOUFDUQYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-28-21(27)20-18(23-13-15-6-8-16(22)9-7-15)12-19(26)25(24-20)17-10-4-14(2)5-11-17/h4-12,23H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).