4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one

C14H24ClN3O3 — CID 114439793

IUPAC4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)(O)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C14H24ClN3O3/c1-10(2)7-14(3,20)9-16-11-8-17-18(5-6-21-4)13(19)12(11)15/h8,10,16,20H,5-7,9H2,1-4H3
InChIKeyKWKNPMTUKJUTMZ-UHFFFAOYSA-N
MW317.82 g/mol
LogP1.75
Rot. Bonds8

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

4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114439793) has the molecular formula C14H24ClN3O3 and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114439793
Molecular FormulaC14H24ClN3O3
Molecular Weight317.82 g/mol
Exact Mass317.15
IUPAC Name4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)(O)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C14H24ClN3O3/c1-10(2)7-14(3,20)9-16-11-8-17-18(5-6-21-4)13(19)12(11)15/h8,10,16,20H,5-7,9H2,1-4H3
InChIKeyKWKNPMTUKJUTMZ-UHFFFAOYSA-N
XLogP1.75
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(2-hydroxy-2-methylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 113234186
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-2-(2-methoxyethyl)-5-(4-methylpentylamino)pyridazin-3-one
CID 115579123
4-chloro-5-(3-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 113236537
4-chloro-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103844418
4-chloro-2-(2-methoxyethyl)-5-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazin-3-one
CID 115681445
4-chloro-2-(2-methoxyethyl)-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 115619375
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
CID 114436175
4-chloro-5-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106350765
4-chloro-5-[2-(dimethylamino)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115573762
4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103081526
4-chloro-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 106149013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 114439793) is 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(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-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is KWKNPMTUKJUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O3/c1-10(2)7-14(3,20)9-16-11-8-17-18(5-6-21-4)13(19)12(11)15/h8,10,16,20H,5-7,9H2,1-4H3.
What are the key properties of 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 317.82 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114439793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).