3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one

C14H17N3O — CID 82445383

IUPAC3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
SMILESCCCNCc1cc(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O/c1-2-8-15-10-12-9-13(16-17-14(12)18)11-6-4-3-5-7-11/h3-7,9,15H,2,8,10H2,1H3,(H,17,18)
InChIKeyJGLOYOUFHOQFHQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.94
Rot. Bonds5

About 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one

3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one (PubChem CID 82445383) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
PubChem CID82445383
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
SMILESCCCNCc1cc(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O/c1-2-8-15-10-12-9-13(16-17-14(12)18)11-6-4-3-5-7-11/h3-7,9,15H,2,8,10H2,1H3,(H,17,18)
InChIKeyJGLOYOUFHOQFHQ-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
5-(propylaminomethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridazin-6-one
CID 82445656
3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1H-pyridazin-6-one
CID 82445686
5-[(cyclopropylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445384
5-(ethylaminomethyl)-3-(4-propan-2-ylphenyl)-1H-pyridazin-6-one
CID 82445513
3-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82446278
5-(aminomethyl)-3-phenyl-1H-pyridazin-6-one
CID 82445397
5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446488
5-(ethylaminomethyl)-3-pyridin-2-yl-1H-pyridazin-6-one
CID 82446530
5-(ethylaminomethyl)-3-(2-propoxyphenyl)-1H-pyridazin-6-one
CID 82445862

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one (CID 82445383) is 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one is CCCNCc1cc(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one?
The InChIKey is JGLOYOUFHOQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-8-15-10-12-9-13(16-17-14(12)18)11-6-4-3-5-7-11/h3-7,9,15H,2,8,10H2,1H3,(H,17,18).
What are the key properties of 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one?
3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one has a molecular weight of 243.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).