ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C21H17ClFN3O5 — CID 16839593

IUPACethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(24-18(27)12-31-16-9-3-13(22)4-10-16)11-19(28)26(25-20)15-7-5-14(23)6-8-15/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeySTBXAPJWSQNTBB-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839593) has the molecular formula C21H17ClFN3O5 and a molecular weight of 445.83 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839593
Molecular FormulaC21H17ClFN3O5
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(24-18(27)12-31-16-9-3-13(22)4-10-16)11-19(28)26(25-20)15-7-5-14(23)6-8-15/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeySTBXAPJWSQNTBB-UHFFFAOYSA-N
XLogP3.22
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 16839593) is ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is STBXAPJWSQNTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(24-18(27)12-31-16-9-3-13(22)4-10-16)11-19(28)26(25-20)15-7-5-14(23)6-8-15/h3-11H,2,12H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 445.83 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).