5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one

C12H17ClN4O — CID 114438445

IUPAC5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESC#CCCNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-4-5-6-14-10-9-15-17(8-7-16(2)3)12(18)11(10)13/h1,9,14H,5-8H2,2-3H3
InChIKeyUVPWZBSGQBDEOC-UHFFFAOYSA-N
MW268.75 g/mol
LogP0.89
Rot. Bonds6

About 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one

5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one (PubChem CID 114438445) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
PubChem CID114438445
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESC#CCCNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-4-5-6-14-10-9-15-17(8-7-16(2)3)12(18)11(10)13/h1,9,14H,5-8H2,2-3H3
InChIKeyUVPWZBSGQBDEOC-UHFFFAOYSA-N
XLogP0.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-chloro-2-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443265
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-[3-(ethylamino)propylamino]pyridazin-3-one
CID 114444114
3-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N-methylpropanamide
CID 114436512
4-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]butanamide
CID 114433901
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
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one (CID 114438445) is 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one is C#CCCNc1cnn(CCN(C)C)c(=O)c1Cl.
What is the InChIKey of 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The InChIKey is UVPWZBSGQBDEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-4-5-6-14-10-9-15-17(8-7-16(2)3)12(18)11(10)13/h1,9,14H,5-8H2,2-3H3.
What are the key properties of 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one has a molecular weight of 268.75 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 114438445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).