1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine

C18H22Cl2N6O — CID 12849105

IUPAC1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C18H22Cl2N6O/c1-22-18(24-12-21)23-9-3-2-4-10-26-17(27)8-7-16(25-26)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H2,22,23,24)
InChIKeyQRWLNOATGWBPBR-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.14
Rot. Bonds7

About 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine

1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine (PubChem CID 12849105) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine
PubChem CID12849105
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C18H22Cl2N6O/c1-22-18(24-12-21)23-9-3-2-4-10-26-17(27)8-7-16(25-26)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H2,22,23,24)
InChIKeyQRWLNOATGWBPBR-UHFFFAOYSA-N
XLogP3.14
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.14
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

2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
CID 12849122
methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850850
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
CID 12849884
N-(3-butylsulfanylpropyl)-3-[3-(4-ethylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 46373708
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 15997935
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
6-(1,3-benzodioxol-5-yl)-2-pent-2-ynyl-4,5-dihydropyridazin-3-one
CID 18917134
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
6-[4-(4-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-4,5-dihydropyridazin-3-one
CID 20569990
1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
CID 13048165
1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine
CID 57032802
N-benzyl-3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanamide
CID 6624459

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine (CID 12849105) is 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine?
The InChIKey is QRWLNOATGWBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O/c1-22-18(24-12-21)23-9-3-2-4-10-26-17(27)8-7-16(25-26)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine?
1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine has a molecular weight of 409.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine is sourced from PubChem (CID 12849105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).