2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid

C13H17N3O3 — CID 53212620

IUPAC2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid
SMILESCCn1c(C)c2cnn(C(C)C(=O)O)c(=O)c2c1C
InChIInChI=1S/C13H17N3O3/c1-5-15-7(2)10-6-14-16(9(4)13(18)19)12(17)11(10)8(15)3/h6,9H,5H2,1-4H3,(H,18,19)
InChIKeyIMJZTAUJZTZMQL-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.48
Rot. Bonds3

About 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid

2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid (PubChem CID 53212620) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid
PubChem CID53212620
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid
SMILESCCn1c(C)c2cnn(C(C)C(=O)O)c(=O)c2c1C
InChIInChI=1S/C13H17N3O3/c1-5-15-7(2)10-6-14-16(9(4)13(18)19)12(17)11(10)8(15)3/h6,9H,5H2,1-4H3,(H,18,19)
InChIKeyIMJZTAUJZTZMQL-UHFFFAOYSA-N
XLogP1.48
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid?
The IUPAC name of 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid (CID 53212620) is 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid.
What is the SMILES notation for 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid?
The canonical SMILES for 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid is CCn1c(C)c2cnn(C(C)C(=O)O)c(=O)c2c1C.
What is the InChIKey of 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid?
The InChIKey is IMJZTAUJZTZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-5-15-7(2)10-6-14-16(9(4)13(18)19)12(17)11(10)8(15)3/h6,9H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid?
2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl)propanoic acid is sourced from PubChem (CID 53212620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).