5-(benzylamino)-4-chloro-2-methylpyridazin-3-one

C12H12ClN3O — CID 13169715

IUPAC5-(benzylamino)-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C12H12ClN3O/c1-16-12(17)11(13)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3
InChIKeyJATQFCGMMLNIJW-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.05
Rot. Bonds3

About 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one

5-(benzylamino)-4-chloro-2-methylpyridazin-3-one (PubChem CID 13169715) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-(benzylamino)-4-chloro-2-methylpyridazin-3-one
PubChem CID13169715
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name5-(benzylamino)-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C12H12ClN3O/c1-16-12(17)11(13)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3
InChIKeyJATQFCGMMLNIJW-UHFFFAOYSA-N
XLogP2.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one (CID 13169715) is 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one is Cn1ncc(NCc2ccccc2)c(Cl)c1=O.
What is the InChIKey of 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one?
The InChIKey is JATQFCGMMLNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16-12(17)11(13)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3.
What are the key properties of 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one?
5-(benzylamino)-4-chloro-2-methylpyridazin-3-one has a molecular weight of 249.70 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 13169715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).