4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one

C9H14ClN3O3 — CID 114417844

IUPAC4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(C)(O)CO)c(Cl)c1=O
InChIInChI=1S/C9H14ClN3O3/c1-9(16,5-14)4-11-6-3-12-13(2)8(15)7(6)10/h3,11,14,16H,4-5H2,1-2H3
InChIKeyFIYBDXNMDRLHID-UHFFFAOYSA-N
MW247.68 g/mol
LogP-0.41
Rot. Bonds4

About 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one

4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one (PubChem CID 114417844) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one
PubChem CID114417844
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(C)(O)CO)c(Cl)c1=O
InChIInChI=1S/C9H14ClN3O3/c1-9(16,5-14)4-11-6-3-12-13(2)8(15)7(6)10/h3,11,14,16H,4-5H2,1-2H3
InChIKeyFIYBDXNMDRLHID-UHFFFAOYSA-N
XLogP-0.41
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(4-hydroxy-2-methylbutan-2-yl)amino]-2-methylpyridazin-3-one
CID 115681090
4-chloro-2-methyl-5-(3-methylbut-2-enylamino)pyridazin-3-one
CID 103525314
4-chloro-5-(2-chloroethylamino)-2-methylpyridazin-3-one
CID 11458705
4-chloro-2-methyl-5-[(2-methyl-2-phenylpropyl)amino]pyridazin-3-one
CID 47174554
4-chloro-5-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
CID 133323930
4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 113222234
4-chloro-2-methyl-5-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridazin-3-one
CID 47149136
4-chloro-5-(3-hydroxypentylamino)-2-methylpyridazin-3-one
CID 115702094
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-methylpyridazin-3-one
CID 114445572
4-chloro-5-[2-(diethylamino)ethylamino]-2-methylpyridazin-3-one
CID 12919579
2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-N-methylethanesulfonamide
CID 102675428
4-chloro-5-(2-methoxypropylamino)-2-methylpyridazin-3-one
CID 102698939

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one (CID 114417844) is 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one is Cn1ncc(NCC(C)(O)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one?
The InChIKey is FIYBDXNMDRLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-9(16,5-14)4-11-6-3-12-13(2)8(15)7(6)10/h3,11,14,16H,4-5H2,1-2H3.
What are the key properties of 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one?
4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one has a molecular weight of 247.68 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 114417844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).