3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid

C16H16FN3O5 — CID 166390659

IUPAC3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)C(=O)O
InChIInChI=1S/C16H16FN3O5/c1-9(16(24)25)8-19(2)15(23)14-12(21)7-13(22)20(18-14)11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,24,25)
InChIKeyHMPLMIQSMGJEAD-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.67
Rot. Bonds5

About 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 166390659) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID166390659
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)C(=O)O
InChIInChI=1S/C16H16FN3O5/c1-9(16(24)25)8-19(2)15(23)14-12(21)7-13(22)20(18-14)11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,24,25)
InChIKeyHMPLMIQSMGJEAD-UHFFFAOYSA-N
XLogP0.67
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 166390659) is 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)C(=O)O.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is HMPLMIQSMGJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-9(16(24)25)8-19(2)15(23)14-12(21)7-13(22)20(18-14)11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 349.32 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-4,6-dioxopyridazine-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 166390659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).