1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C18H19N3O4 — CID 119256456

IUPAC1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1
InChIInChI=1S/C18H19N3O4/c1-18(17(24)25)9-10-20(12-18)16(23)14-7-8-15(22)21(19-14)11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,24,25)
InChIKeySCWNLJMPYNRNKV-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.23
Rot. Bonds4

About 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256456) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256456
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1
InChIInChI=1S/C18H19N3O4/c1-18(17(24)25)9-10-20(12-18)16(23)14-7-8-15(22)21(19-14)11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,24,25)
InChIKeySCWNLJMPYNRNKV-UHFFFAOYSA-N
XLogP1.23
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119256456) is 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1.
What is the InChIKey of 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SCWNLJMPYNRNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(17(24)25)9-10-20(12-18)16(23)14-7-8-15(22)21(19-14)11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,24,25).
What are the key properties of 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).