4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H14N4O3 — CID 113439442

IUPAC4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cc(-c2nnc(CCCC(=O)O)o2)c(C)nn1
InChIInChI=1S/C12H14N4O3/c1-7-6-9(8(2)14-13-7)12-16-15-10(19-12)4-3-5-11(17)18/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyNVSXENFLCPYKFB-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.55
Rot. Bonds5

About 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 113439442) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID113439442
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cc(-c2nnc(CCCC(=O)O)o2)c(C)nn1
InChIInChI=1S/C12H14N4O3/c1-7-6-9(8(2)14-13-7)12-16-15-10(19-12)4-3-5-11(17)18/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyNVSXENFLCPYKFB-UHFFFAOYSA-N
XLogP1.55
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 113439442) is 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1cc(-c2nnc(CCCC(=O)O)o2)c(C)nn1.
What is the InChIKey of 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is NVSXENFLCPYKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-6-9(8(2)14-13-7)12-16-15-10(19-12)4-3-5-11(17)18/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 113439442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).