5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one

C12H16ClN3O2 — CID 114443217

IUPAC5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)(C)C(C)O)c1=O
InChIInChI=1S/C12H16ClN3O2/c1-5-6-16-11(18)10(9(13)7-14-16)15-12(3,4)8(2)17/h1,7-8,15,17H,6H2,2-4H3
InChIKeyHWEKXKBGIXWTAS-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.10
Rot. Bonds4

About 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114443217) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114443217
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)(C)C(C)O)c1=O
InChIInChI=1S/C12H16ClN3O2/c1-5-6-16-11(18)10(9(13)7-14-16)15-12(3,4)8(2)17/h1,7-8,15,17H,6H2,2-4H3
InChIKeyHWEKXKBGIXWTAS-UHFFFAOYSA-N
XLogP1.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 107153197
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
CID 114442983
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114443217) is 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC(C)(C)C(C)O)c1=O.
What is the InChIKey of 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is HWEKXKBGIXWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-5-6-16-11(18)10(9(13)7-14-16)15-12(3,4)8(2)17/h1,7-8,15,17H,6H2,2-4H3.
What are the key properties of 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 269.73 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114443217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).