2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one

C20H16N4O2 — CID 27374271

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1
InChIInChI=1S/C20H16N4O2/c1-14-7-9-16(10-8-14)20-21-18(26-23-20)13-24-19(25)12-11-17(22-24)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyBXSFMRUZVYCMHA-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.32
Rot. Bonds4

About 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 27374271) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID27374271
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1
InChIInChI=1S/C20H16N4O2/c1-14-7-9-16(10-8-14)20-21-18(26-23-20)13-24-19(25)12-11-17(22-24)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyBXSFMRUZVYCMHA-UHFFFAOYSA-N
XLogP3.32
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one (CID 27374271) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one is Cc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is BXSFMRUZVYCMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-14-7-9-16(10-8-14)20-21-18(26-23-20)13-24-19(25)12-11-17(22-24)15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 344.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 27374271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).