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

C23H24ClN3O2 — CID 57043526

IUPAC5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N(CCCO)Cc2ccccc2)cnn1CC=Cc1ccccc1
InChIInChI=1S/C23H24ClN3O2/c24-22-21(26(14-8-16-28)18-20-11-5-2-6-12-20)17-25-27(23(22)29)15-7-13-19-9-3-1-4-10-19/h1-7,9-13,17,28H,8,14-16,18H2
InChIKeyBMDKSGBODWMLTN-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.00
Rot. Bonds9

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

5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one (PubChem CID 57043526) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one
PubChem CID57043526
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N(CCCO)Cc2ccccc2)cnn1CC=Cc1ccccc1
InChIInChI=1S/C23H24ClN3O2/c24-22-21(26(14-8-16-28)18-20-11-5-2-6-12-20)17-25-27(23(22)29)15-7-13-19-9-3-1-4-10-19/h1-7,9-13,17,28H,8,14-16,18H2
InChIKeyBMDKSGBODWMLTN-UHFFFAOYSA-N
XLogP4.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one?
The IUPAC name of 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one (CID 57043526) is 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one.
What is the SMILES notation for 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one?
The canonical SMILES for 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one is O=c1c(Cl)c(N(CCCO)Cc2ccccc2)cnn1CC=Cc1ccccc1.
What is the InChIKey of 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one?
The InChIKey is BMDKSGBODWMLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-22-21(26(14-8-16-28)18-20-11-5-2-6-12-20)17-25-27(23(22)29)15-7-13-19-9-3-1-4-10-19/h1-7,9-13,17,28H,8,14-16,18H2.
What are the key properties of 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one?
5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one has a molecular weight of 409.92 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(3-hydroxypropyl)amino]-4-chloro-2-(3-phenylprop-2-enyl)pyridazin-3-one is sourced from PubChem (CID 57043526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).