4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one

C13H20ClN3O2 — CID 114440315

IUPAC4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(CC)CCO)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-3-6-17-13(19)12(14)11(9-16-17)15-8-10(4-2)5-7-18/h3,9-10,15,18H,1,4-8H2,2H3
InChIKeyKOZJRWFRTVRQIR-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.90
Rot. Bonds8

About 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114440315) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114440315
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(CC)CCO)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-3-6-17-13(19)12(14)11(9-16-17)15-8-10(4-2)5-7-18/h3,9-10,15,18H,1,4-8H2,2H3
InChIKeyKOZJRWFRTVRQIR-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440306
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114440326
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
4-chloro-5-[2-(2-hydroxyethyl)pentylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106115759
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-bromo-2-ethyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440325
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114440315) is 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(CC)CCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is KOZJRWFRTVRQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-3-6-17-13(19)12(14)11(9-16-17)15-8-10(4-2)5-7-18/h3,9-10,15,18H,1,4-8H2,2H3.
What are the key properties of 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 285.78 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114440315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).