4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one

C13H14ClN3O — CID 166671490

IUPAC4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one
SMILESC=C/C=C\C(=C/C=C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C13H14ClN3O/c1-4-6-8-10(7-5-2)16-11-9-15-17(3)13(18)12(11)14/h4-9,16H,1-2H2,3H3/b8-6-,10-7+
InChIKeyHUHSZNFYLSCGTI-GOOBONSCSA-N
MW263.73 g/mol
LogP2.66
Rot. Bonds5

About 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one

4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one (PubChem CID 166671490) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one
PubChem CID166671490
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one
SMILESC=C/C=C\C(=C/C=C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C13H14ClN3O/c1-4-6-8-10(7-5-2)16-11-9-15-17(3)13(18)12(11)14/h4-9,16H,1-2H2,3H3/b8-6-,10-7+
InChIKeyHUHSZNFYLSCGTI-GOOBONSCSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-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 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one (CID 166671490) is 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one is C=C/C=C\C(=C/C=C)Nc1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one?
The InChIKey is HUHSZNFYLSCGTI-GOOBONSCSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-4-6-8-10(7-5-2)16-11-9-15-17(3)13(18)12(11)14/h4-9,16H,1-2H2,3H3/b8-6-,10-7+.
What are the key properties of 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one?
4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one has a molecular weight of 263.73 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one is sourced from PubChem (CID 166671490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).