4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one

C14H14ClN3O — CID 4221073

IUPAC4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C14H14ClN3O/c1-3-8-16-12-9-17-18(14(19)13(12)15)11-6-4-10(2)5-7-11/h3-7,9,16H,1,8H2,2H3
InChIKeyZFFLMXFLQCQDAX-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.79
Rot. Bonds4

About 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one

4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one (PubChem CID 4221073) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one
PubChem CID4221073
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C14H14ClN3O/c1-3-8-16-12-9-17-18(14(19)13(12)15)11-6-4-10(2)5-7-11/h3-7,9,16H,1,8H2,2H3
InChIKeyZFFLMXFLQCQDAX-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one (CID 4221073) is 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one is C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one?
The InChIKey is ZFFLMXFLQCQDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-3-8-16-12-9-17-18(14(19)13(12)15)11-6-4-10(2)5-7-11/h3-7,9,16H,1,8H2,2H3.
What are the key properties of 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one?
4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one has a molecular weight of 275.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylphenyl)-5-(prop-2-enylamino)pyridazin-3-one is sourced from PubChem (CID 4221073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).