1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one

C20H23N3O2 — CID 123338777

IUPAC1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one
SMILESC/N=C/CC(=O)c1nn(-c2ccc(C3CCCCC3)cc2)ccc1=O
InChIInChI=1S/C20H23N3O2/c1-21-13-11-18(24)20-19(25)12-14-23(22-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,12-15H,2-6,11H2,1H3/b21-13+
InChIKeyZZAHHJNNTSXWPC-FYJGNVAPSA-N
MW337.42 g/mol
LogP3.55
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one

1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one (PubChem CID 123338777) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one
PubChem CID123338777
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one
SMILESC/N=C/CC(=O)c1nn(-c2ccc(C3CCCCC3)cc2)ccc1=O
InChIInChI=1S/C20H23N3O2/c1-21-13-11-18(24)20-19(25)12-14-23(22-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,12-15H,2-6,11H2,1H3/b21-13+
InChIKeyZZAHHJNNTSXWPC-FYJGNVAPSA-N
XLogP3.55
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one (CID 123338777) is 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one is C/N=C/CC(=O)c1nn(-c2ccc(C3CCCCC3)cc2)ccc1=O.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one?
The InChIKey is ZZAHHJNNTSXWPC-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-21-13-11-18(24)20-19(25)12-14-23(22-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,12-15H,2-6,11H2,1H3/b21-13+.
What are the key properties of 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one?
1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one has a molecular weight of 337.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3-(3-methyliminopropanoyl)pyridazin-4-one is sourced from PubChem (CID 123338777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).