4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one

C11H18ClN3O — CID 47184858

IUPAC4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCCC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)5-6-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3
InChIKeyNQOIDXSYNYHUFR-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.28
Rot. Bonds3

About 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one

4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one (PubChem CID 47184858) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one
PubChem CID47184858
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCCC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)5-6-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3
InChIKeyNQOIDXSYNYHUFR-UHFFFAOYSA-N
XLogP2.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-2-methyl-5-(methylamino)-2,3-dihydropyridazin-3-one
CID 10631053
4-Chloro-2-methyl-5-(propan-2-ylamino)pyridazin-3-one
CID 115579930
2-Tert-butyl-4-chloro-5-(propylamino)pyridazin-3-one
CID 117094764
Cambridge id 5349316
CID 779347
4-Chloro-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103462676
4-Chloro-2-(2,2,2-trifluoroethyl)-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 105700564
4-Chloro-5-[(1-methylcyclopropyl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 105700822
4-Chloro-5-[(1-ethylcyclopropyl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 105701032
4-Chloro-5-[(1-methylcyclobutyl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 105757295
2-Butyl-4-chloro-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 105940557
2-Butyl-4-chloro-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 113584961
4-Chloro-5-(3-fluoropropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114266993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one (CID 47184858) is 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one is Cn1ncc(NCCC(C)(C)C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one?
The InChIKey is NQOIDXSYNYHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-11(2,3)5-6-13-8-7-14-15(4)10(16)9(8)12/h7,13H,5-6H2,1-4H3.
What are the key properties of 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one?
4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one has a molecular weight of 243.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,3-dimethylbutylamino)-2-methylpyridazin-3-one is sourced from PubChem (CID 47184858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).