3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid

C21H19N3O4 — CID 45461371

IUPAC3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H19N3O4/c25-19-12-11-17(23-24(19)14-15-7-3-1-4-8-15)21(28)22-18(13-20(26)27)16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,22,28)(H,26,27)
InChIKeyLEFOBROEGHQAEI-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.24
Rot. Bonds7

About 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid

3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 45461371) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID45461371
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H19N3O4/c25-19-12-11-17(23-24(19)14-15-7-3-1-4-8-15)21(28)22-18(13-20(26)27)16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,22,28)(H,26,27)
InChIKeyLEFOBROEGHQAEI-UHFFFAOYSA-N
XLogP2.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid (CID 45461371) is 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is LEFOBROEGHQAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-19-12-11-17(23-24(19)14-15-7-3-1-4-8-15)21(28)22-18(13-20(26)27)16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,22,28)(H,26,27).
What are the key properties of 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid?
3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 377.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).