5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one

C23H23Cl2N3O — CID 18176485

IUPAC5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N(CCCCl)Cc2ccccc2)cnn1C/C=C/c1ccccc1
InChIInChI=1S/C23H23Cl2N3O/c24-14-8-15-27(18-20-11-5-2-6-12-20)21-17-26-28(23(29)22(21)25)16-7-13-19-9-3-1-4-10-19/h1-7,9-13,17H,8,14-16,18H2/b13-7+
InChIKeyVHMZFHIDPGENTB-NTUHNPAUSA-N
MW428.36 g/mol
LogP5.25
Rot. Bonds9

About 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one

5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one (PubChem CID 18176485) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
PubChem CID18176485
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N(CCCCl)Cc2ccccc2)cnn1C/C=C/c1ccccc1
InChIInChI=1S/C23H23Cl2N3O/c24-14-8-15-27(18-20-11-5-2-6-12-20)21-17-26-28(23(29)22(21)25)16-7-13-19-9-3-1-4-10-19/h1-7,9-13,17H,8,14-16,18H2/b13-7+
InChIKeyVHMZFHIDPGENTB-NTUHNPAUSA-N
XLogP5.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one (CID 18176485) is 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one is O=c1c(Cl)c(N(CCCCl)Cc2ccccc2)cnn1C/C=C/c1ccccc1.
What is the InChIKey of 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The InChIKey is VHMZFHIDPGENTB-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c24-14-8-15-27(18-20-11-5-2-6-12-20)21-17-26-28(23(29)22(21)25)16-7-13-19-9-3-1-4-10-19/h1-7,9-13,17H,8,14-16,18H2/b13-7+.
What are the key properties of 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one has a molecular weight of 428.36 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(3-chloropropyl)amino]-4-chloro-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 18176485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).