4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C11H17N5O2 — CID 135985496

IUPAC4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C)c(=O)c2/C=N/O)CC1
InChIInChI=1S/C11H17N5O2/c1-14-3-5-16(6-4-14)10-8-12-15(2)11(17)9(10)7-13-18/h7-8,18H,3-6H2,1-2H3/b13-7+
InChIKeyHMMFQPVPBRIWEX-NTUHNPAUSA-N
MW251.29 g/mol
LogP-0.66
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one

4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 135985496) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID135985496
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C)c(=O)c2/C=N/O)CC1
InChIInChI=1S/C11H17N5O2/c1-14-3-5-16(6-4-14)10-8-12-15(2)11(17)9(10)7-13-18/h7-8,18H,3-6H2,1-2H3/b13-7+
InChIKeyHMMFQPVPBRIWEX-NTUHNPAUSA-N
XLogP-0.66
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 135985496) is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(C)c(=O)c2/C=N/O)CC1.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is HMMFQPVPBRIWEX-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-14-3-5-16(6-4-14)10-8-12-15(2)11(17)9(10)7-13-18/h7-8,18H,3-6H2,1-2H3/b13-7+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 251.29 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 135985496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).