2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine

C12H15N5O — CID 139386310

IUPAC2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine
SMILESCC1CC(=O)NN=C1c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)
InChIKeyZPTOUZWBIHJULT-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.45
Rot. Bonds2

About 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine

2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine (PubChem CID 139386310) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine
PubChem CID139386310
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine
SMILESCC1CC(=O)NN=C1c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)
InChIKeyZPTOUZWBIHJULT-UHFFFAOYSA-N
XLogP0.45
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Levosimendan
CID 3033825
Siguazodan
CID 72124
Simendan
CID 60867
OR-1896
CID 9816296
Dnmdp-2
CID 71576742
3H-Indeno(1,2-c)pyridazin-3-one, 2,4,4a,5-tetrahydro-7-amino-
CID 357997
Benzo(h)cinnolin-3(2H)-one, 4,4a,5,6-tetrahydro-8-amino-, (+-)-
CID 13603301
Ici 109,081
CID 161928
(R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 10465484
Tocris-1148
CID 6604007
3-[4-(diethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576739
(R)-6-(4-(ethylamino)phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 71576767

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine?
The IUPAC name of 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine (CID 139386310) is 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine?
The canonical SMILES for 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine is CC1CC(=O)NN=C1c1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine?
The InChIKey is ZPTOUZWBIHJULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15).
What are the key properties of 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine?
2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine has a molecular weight of 245.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine is sourced from PubChem (CID 139386310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).