3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one

C9H12N5O+ — CID 123429627

IUPAC3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one
SMILESCn1cc([N+]2(C)C=CC(=O)C(N)=N2)cn1
InChIInChI=1S/C9H12N5O/c1-13-6-7(5-11-13)14(2)4-3-8(15)9(10)12-14/h3-6H,1-2H3,(H2,10,12)/q+1
InChIKeyLJNUKGQVRHOSBP-UHFFFAOYSA-N
MW206.23 g/mol
LogP-0.27
Rot. Bonds1

About 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one

3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one (PubChem CID 123429627) has the molecular formula C9H12N5O+ and a molecular weight of 206.23 g/mol. Its IUPAC name is 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one.

Molecular Properties

Compound Name3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one
PubChem CID123429627
Molecular FormulaC9H12N5O+
Molecular Weight206.23 g/mol
Exact Mass206.10
IUPAC Name3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one
SMILESCn1cc([N+]2(C)C=CC(=O)C(N)=N2)cn1
InChIInChI=1S/C9H12N5O/c1-13-6-7(5-11-13)14(2)4-3-8(15)9(10)12-14/h3-6H,1-2H3,(H2,10,12)/q+1
InChIKeyLJNUKGQVRHOSBP-UHFFFAOYSA-N
XLogP-0.27
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one?
The IUPAC name of 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one (CID 123429627) is 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one.
What is the SMILES notation for 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one?
The canonical SMILES for 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one is Cn1cc([N+]2(C)C=CC(=O)C(N)=N2)cn1.
What is the InChIKey of 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one?
The InChIKey is LJNUKGQVRHOSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N5O/c1-13-6-7(5-11-13)14(2)4-3-8(15)9(10)12-14/h3-6H,1-2H3,(H2,10,12)/q+1.
What are the key properties of 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one?
3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one has a molecular weight of 206.23 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-(1-methylpyrazol-4-yl)pyridazin-1-ium-4-one is sourced from PubChem (CID 123429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).