4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one

C14H22ClN3O2 — CID 114439792

IUPAC4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)(O)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-5-6-18-13(19)12(15)11(8-17-18)16-9-14(4,20)7-10(2)3/h5,8,10,16,20H,1,6-7,9H2,2-4H3
InChIKeyKAHXFIUVHKGPOA-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.29
Rot. Bonds7

About 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439792) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439792
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)(O)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-5-6-18-13(19)12(15)11(8-17-18)16-9-14(4,20)7-10(2)3/h5,8,10,16,20H,1,6-7,9H2,2-4H3
InChIKeyKAHXFIUVHKGPOA-UHFFFAOYSA-N
XLogP2.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.29
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

4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439793
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315
4-chloro-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 106149013
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114439792) is 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(C)(O)CC(C)C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is KAHXFIUVHKGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-5-6-18-13(19)12(15)11(8-17-18)16-9-14(4,20)7-10(2)3/h5,8,10,16,20H,1,6-7,9H2,2-4H3.
What are the key properties of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 299.80 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).