4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one

C14H17ClN4O — CID 107368526

IUPAC4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESNCCCN(Cc1ccccc1)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C14H17ClN4O/c15-13-12(9-17-18-14(13)20)19(8-4-7-16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,16H2,(H,18,20)
InChIKeyZDDMYUIXSWJMCZ-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.78
Rot. Bonds6

About 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one

4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one (PubChem CID 107368526) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
PubChem CID107368526
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESNCCCN(Cc1ccccc1)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C14H17ClN4O/c15-13-12(9-17-18-14(13)20)19(8-4-7-16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,16H2,(H,18,20)
InChIKeyZDDMYUIXSWJMCZ-UHFFFAOYSA-N
XLogP1.78
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one (CID 107368526) is 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one is NCCCN(Cc1ccccc1)c1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is ZDDMYUIXSWJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-13-12(9-17-18-14(13)20)19(8-4-7-16)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,16H2,(H,18,20).
What are the key properties of 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one?
4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 292.77 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 107368526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).