4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid

C12H17N3O4 — CID 43360156

IUPAC4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)N(C)CCCC(=O)O)c1C
InChIInChI=1S/C12H17N3O4/c1-7-8(2)13-14-11(18)10(7)12(19)15(3)6-4-5-9(16)17/h4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRWJXDKAFDIUSIF-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.32
Rot. Bonds5

About 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid

4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid (PubChem CID 43360156) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid
PubChem CID43360156
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)N(C)CCCC(=O)O)c1C
InChIInChI=1S/C12H17N3O4/c1-7-8(2)13-14-11(18)10(7)12(19)15(3)6-4-5-9(16)17/h4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRWJXDKAFDIUSIF-UHFFFAOYSA-N
XLogP0.32
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid (CID 43360156) is 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid is Cc1n[nH]c(=O)c(C(=O)N(C)CCCC(=O)O)c1C.
What is the InChIKey of 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid?
The InChIKey is RWJXDKAFDIUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-8(2)13-14-11(18)10(7)12(19)15(3)6-4-5-9(16)17/h4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid?
4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43360156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).