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

C18H15N5O2 — CID 51107481

IUPAC2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile
SMILESCc1onc2c(=O)n(CC(C#N)CCC#N)nc(-c3ccccc3)c12
InChIInChI=1S/C18H15N5O2/c1-12-15-16(14-7-3-2-4-8-14)21-23(18(24)17(15)22-25-12)11-13(10-20)6-5-9-19/h2-4,7-8,13H,5-6,11H2,1H3
InChIKeyOUEVGAVWBPSKKY-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.80
Rot. Bonds5

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

2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (PubChem CID 51107481) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile
PubChem CID51107481
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile
SMILESCc1onc2c(=O)n(CC(C#N)CCC#N)nc(-c3ccccc3)c12
InChIInChI=1S/C18H15N5O2/c1-12-15-16(14-7-3-2-4-8-14)21-23(18(24)17(15)22-25-12)11-13(10-20)6-5-9-19/h2-4,7-8,13H,5-6,11H2,1H3
InChIKeyOUEVGAVWBPSKKY-UHFFFAOYSA-N
XLogP2.80
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile?
The IUPAC name of 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (CID 51107481) is 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile is Cc1onc2c(=O)n(CC(C#N)CCC#N)nc(-c3ccccc3)c12.
What is the InChIKey of 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile?
The InChIKey is OUEVGAVWBPSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-12-15-16(14-7-3-2-4-8-14)21-23(18(24)17(15)22-25-12)11-13(10-20)6-5-9-19/h2-4,7-8,13H,5-6,11H2,1H3.
What are the key properties of 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile?
2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile has a molecular weight of 333.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile is sourced from PubChem (CID 51107481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).