2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine

C17H21ClN6O — CID 12849122

IUPAC2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N
InChIInChI=1S/C17H21ClN6O/c1-2-20-17(22-12-19)21-10-3-11-24-16(25)9-8-15(23-24)13-4-6-14(18)7-5-13/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22)
InChIKeyGRMKEVMOILQCDD-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.09
Rot. Bonds6

About 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine

2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine (PubChem CID 12849122) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
PubChem CID12849122
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N
InChIInChI=1S/C17H21ClN6O/c1-2-20-17(22-12-19)21-10-3-11-24-16(25)9-8-15(23-24)13-4-6-14(18)7-5-13/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22)
InChIKeyGRMKEVMOILQCDD-UHFFFAOYSA-N
XLogP2.09
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine
CID 12849105
methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850850
methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850848
bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate
CID 70604000
6-[4-(4-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-4,5-dihydropyridazin-3-one
CID 20569990
methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
CID 12849965
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 15997935
methyl 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 132541266
2-[3-(4-chlorophenyl)propyl]-1-cyclopropyl-3-ethylguanidine
CID 110988772
3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 46372556
N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142680615
N-(3-butylsulfanylpropyl)-3-[3-(4-ethylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 46373708

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine?
The IUPAC name of 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine (CID 12849122) is 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine.
What is the SMILES notation for 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine?
The canonical SMILES for 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine is CCN/C(=N/CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N.
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine?
The InChIKey is GRMKEVMOILQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-2-20-17(22-12-19)21-10-3-11-24-16(25)9-8-15(23-24)13-4-6-14(18)7-5-13/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22).
What are the key properties of 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine?
2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine has a molecular weight of 360.85 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine is sourced from PubChem (CID 12849122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).