4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile

C21H19N3O2 — CID 166359456

IUPAC4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile
SMILESCOc1cccc(-c2ccc(=O)n(Cc3c(C)cc(C#N)cc3C)n2)c1
InChIInChI=1S/C21H19N3O2/c1-14-9-16(12-22)10-15(2)19(14)13-24-21(25)8-7-20(23-24)17-5-4-6-18(11-17)26-3/h4-11H,13H2,1-3H3
InChIKeyKFUUWBMLDYNRDN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.46
Rot. Bonds4

About 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile

4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile (PubChem CID 166359456) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile
PubChem CID166359456
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile
SMILESCOc1cccc(-c2ccc(=O)n(Cc3c(C)cc(C#N)cc3C)n2)c1
InChIInChI=1S/C21H19N3O2/c1-14-9-16(12-22)10-15(2)19(14)13-24-21(25)8-7-20(23-24)17-5-4-6-18(11-17)26-3/h4-11H,13H2,1-3H3
InChIKeyKFUUWBMLDYNRDN-UHFFFAOYSA-N
XLogP3.46
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 7664984
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665039
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051851
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 51044931
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332
2-[6-(3-methoxyphenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446816
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 51052238
N-(2,4-dimethylphenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885266
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile (CID 166359456) is 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile is COc1cccc(-c2ccc(=O)n(Cc3c(C)cc(C#N)cc3C)n2)c1.
What is the InChIKey of 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile?
The InChIKey is KFUUWBMLDYNRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-9-16(12-22)10-15(2)19(14)13-24-21(25)8-7-20(23-24)17-5-4-6-18(11-17)26-3/h4-11H,13H2,1-3H3.
What are the key properties of 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile?
4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 166359456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).