4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one

C16H24ClN3O — CID 114438509

IUPAC4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCC2CCCC(C)C2)c(Cl)c1=O
InChIInChI=1S/C16H24ClN3O/c1-3-9-20-16(21)15(17)14(11-19-20)18-8-7-13-6-4-5-12(2)10-13/h3,11-13,18H,1,4-10H2,2H3
InChIKeyGKEVKAMYUBIERU-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.71
Rot. Bonds6

About 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114438509) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114438509
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCC2CCCC(C)C2)c(Cl)c1=O
InChIInChI=1S/C16H24ClN3O/c1-3-9-20-16(21)15(17)14(11-19-20)18-8-7-13-6-4-5-12(2)10-13/h3,11-13,18H,1,4-10H2,2H3
InChIKeyGKEVKAMYUBIERU-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106136812
4-chloro-5-(2-cyclobutylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114442315
4-chloro-5-(2-cyclopentylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434019
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-5-(2-cyclohexylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434041
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114438509) is 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCC2CCCC(C)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is GKEVKAMYUBIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-9-20-16(21)15(17)14(11-19-20)18-8-7-13-6-4-5-12(2)10-13/h3,11-13,18H,1,4-10H2,2H3.
What are the key properties of 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 309.84 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114438509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).