4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid

C16H15N3O4 — CID 10567150

IUPAC4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
SMILESCc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccccc3)c12
InChIInChI=1S/C16H15N3O4/c1-10-13-14(11-6-3-2-4-7-11)17-19(9-5-8-12(20)21)16(22)15(13)18-23-10/h2-4,6-7H,5,8-9H2,1H3,(H,20,21)
InChIKeyCFEBFRMNPALBFS-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.22
Rot. Bonds5

About 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid

4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid (PubChem CID 10567150) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
PubChem CID10567150
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid
SMILESCc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccccc3)c12
InChIInChI=1S/C16H15N3O4/c1-10-13-14(11-6-3-2-4-7-11)17-19(9-5-8-12(20)21)16(22)15(13)18-23-10/h2-4,6-7H,5,8-9H2,1H3,(H,20,21)
InChIKeyCFEBFRMNPALBFS-UHFFFAOYSA-N
XLogP2.22
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid (CID 10567150) is 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid is Cc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccccc3)c12.
What is the InChIKey of 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
The InChIKey is CFEBFRMNPALBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10-13-14(11-6-3-2-4-7-11)17-19(9-5-8-12(20)21)16(22)15(13)18-23-10/h2-4,6-7H,5,8-9H2,1H3,(H,20,21).
What are the key properties of 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid?
4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanoic acid is sourced from PubChem (CID 10567150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).