2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile

C17H19N3O — CID 82420682

IUPAC2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
SMILESCCCCc1ccc(-n2nc(CC#N)c(=O)cc2C)cc1
InChIInChI=1S/C17H19N3O/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)12-17(21)16(19-20)10-11-18/h6-9,12H,3-5,10H2,1-2H3
InChIKeyRUFYFYIOWLYUII-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.95
Rot. Bonds5

About 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile

2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile (PubChem CID 82420682) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
PubChem CID82420682
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
SMILESCCCCc1ccc(-n2nc(CC#N)c(=O)cc2C)cc1
InChIInChI=1S/C17H19N3O/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)12-17(21)16(19-20)10-11-18/h6-9,12H,3-5,10H2,1-2H3
InChIKeyRUFYFYIOWLYUII-UHFFFAOYSA-N
XLogP2.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
CID 4962802
6-methyl-4-oxo-1-(4-propylphenyl)pyridazine-3-carboxylic acid
CID 43154901
2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile
CID 82420573
2-[1-(2,5-dimethoxyphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
CID 82420730
3-(aminomethyl)-1-(4-bromophenyl)-6-methylpyridazin-4-one
CID 82419304
3-(aminomethyl)-1-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 82421897
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
3-(aminomethyl)-1-(4-ethoxyphenyl)-6-methylpyridazin-4-one
CID 82420041
N-[4-(cyanomethyl)phenyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27163514
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetonitrile
CID 79884933
1-(4-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420645

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile (CID 82420682) is 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile is CCCCc1ccc(-n2nc(CC#N)c(=O)cc2C)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile?
The InChIKey is RUFYFYIOWLYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-4-5-14-6-8-15(9-7-14)20-13(2)12-17(21)16(19-20)10-11-18/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile?
2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile is sourced from PubChem (CID 82420682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).