4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one

C11H14ClN3O — CID 114432159

IUPAC4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCCC)c1=O
InChIInChI=1S/C11H14ClN3O/c1-3-5-6-13-10-9(12)8-14-15(7-4-2)11(10)16/h2,8,13H,3,5-7H2,1H3
InChIKeyXEKZMMNJCYEQKW-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.74
Rot. Bonds5

About 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one

4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (PubChem CID 114432159) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
PubChem CID114432159
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCCC)c1=O
InChIInChI=1S/C11H14ClN3O/c1-3-5-6-13-10-9(12)8-14-15(7-4-2)11(10)16/h2,8,13H,3,5-7H2,1H3
InChIKeyXEKZMMNJCYEQKW-UHFFFAOYSA-N
XLogP1.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440826
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434892
5-chloro-4-[2-(2-hydroxyethyl)pentylamino]-2-prop-2-ynylpyridazin-3-one
CID 106115760
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (CID 114432159) is 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCCCC)c1=O.
What is the InChIKey of 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The InChIKey is XEKZMMNJCYEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-3-5-6-13-10-9(12)8-14-15(7-4-2)11(10)16/h2,8,13H,3,5-7H2,1H3.
What are the key properties of 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one has a molecular weight of 239.71 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114432159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).