4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one

C11H14ClN3O — CID 114431496

IUPAC4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)CC)c1=O
InChIInChI=1S/C11H14ClN3O/c1-4-6-15-11(16)10(9(12)7-13-15)14-8(3)5-2/h1,7-8,14H,5-6H2,2-3H3
InChIKeySLQXXJFVOXDDFW-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.74
Rot. Bonds4

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

4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (PubChem CID 114431496) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
PubChem CID114431496
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)CC)c1=O
InChIInChI=1S/C11H14ClN3O/c1-4-6-15-11(16)10(9(12)7-13-15)14-8(3)5-2/h1,7-8,14H,5-6H2,2-3H3
InChIKeySLQXXJFVOXDDFW-UHFFFAOYSA-N
XLogP1.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
CID 114442983
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432278
5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
CID 114435901
5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (CID 114431496) is 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC(C)CC)c1=O.
What is the InChIKey of 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The InChIKey is SLQXXJFVOXDDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-4-6-15-11(16)10(9(12)7-13-15)14-8(3)5-2/h1,7-8,14H,5-6H2,2-3H3.
What are the key properties of 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one has a molecular weight of 239.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114431496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).