1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine

C17H20N6O — CID 12849890

IUPAC1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCn1nc(-c2ccccc2)cc(C)c1=O
InChIInChI=1S/C17H20N6O/c1-13-11-15(14-7-4-3-5-8-14)22-23(16(13)24)10-6-9-20-17(19-2)21-12-18/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyODNKKXGPMAHXIG-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.25
Rot. Bonds5

About 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine

1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine (PubChem CID 12849890) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine
PubChem CID12849890
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCn1nc(-c2ccccc2)cc(C)c1=O
InChIInChI=1S/C17H20N6O/c1-13-11-15(14-7-4-3-5-8-14)22-23(16(13)24)10-6-9-20-17(19-2)21-12-18/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyODNKKXGPMAHXIG-UHFFFAOYSA-N
XLogP1.25
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine (CID 12849890) is 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine is C/N=C(\NC#N)NCCCn1nc(-c2ccccc2)cc(C)c1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine?
The InChIKey is ODNKKXGPMAHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-13-11-15(14-7-4-3-5-8-14)22-23(16(13)24)10-6-9-20-17(19-2)21-12-18/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine?
1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine is sourced from PubChem (CID 12849890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).