4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one

C13H24ClN5O — CID 114444114

IUPAC4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one
SMILESCCNCCCNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C13H24ClN5O/c1-4-15-6-5-7-16-11-10-17-19(9-8-18(2)3)13(20)12(11)14/h10,15-16H,4-9H2,1-3H3
InChIKeyXIAHTDXPRCDTSE-UHFFFAOYSA-N
MW301.82 g/mol
LogP0.87
Rot. Bonds9

About 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one

4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one (PubChem CID 114444114) has the molecular formula C13H24ClN5O and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one
PubChem CID114444114
Molecular FormulaC13H24ClN5O
Molecular Weight301.82 g/mol
Exact Mass301.17
IUPAC Name4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one
SMILESCCNCCCNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C13H24ClN5O/c1-4-15-6-5-7-16-11-10-17-19(9-8-18(2)3)13(20)12(11)14/h10,15-16H,4-9H2,1-3H3
InChIKeyXIAHTDXPRCDTSE-UHFFFAOYSA-N
XLogP0.87
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[4-(dimethylamino)butylamino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114436664
4-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]butanamide
CID 114433901
4-chloro-2-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443265
5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114438445
2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337817
N-[2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433518
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287
3-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N-methylpropanamide
CID 114436512
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
4-chloro-2-[2-(dimethylamino)ethyl]-5-(prop-2-enylamino)pyridazin-3-one
CID 114436885
4-chloro-5-(2-cyclobutylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114442315
2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441286

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one (CID 114444114) is 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one is CCNCCCNc1cnn(CCN(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one?
The InChIKey is XIAHTDXPRCDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN5O/c1-4-15-6-5-7-16-11-10-17-19(9-8-18(2)3)13(20)12(11)14/h10,15-16H,4-9H2,1-3H3.
What are the key properties of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one?
4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one has a molecular weight of 301.82 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one is sourced from PubChem (CID 114444114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).