3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide

C11H13ClN4O2 — CID 114442983

IUPAC3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
SMILESC#CCn1ncc(Cl)c(NC(C)CC(N)=O)c1=O
InChIInChI=1S/C11H13ClN4O2/c1-3-4-16-11(18)10(8(12)6-14-16)15-7(2)5-9(13)17/h1,6-7,15H,4-5H2,2H3,(H2,13,17)
InChIKeyPGMWIAXNSGQMOW-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.21
Rot. Bonds5

About 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide

3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide (PubChem CID 114442983) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide.

Molecular Properties

Compound Name3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
PubChem CID114442983
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
SMILESC#CCn1ncc(Cl)c(NC(C)CC(N)=O)c1=O
InChIInChI=1S/C11H13ClN4O2/c1-3-4-16-11(18)10(8(12)6-14-16)15-7(2)5-9(13)17/h1,6-7,15H,4-5H2,2H3,(H2,13,17)
InChIKeyPGMWIAXNSGQMOW-UHFFFAOYSA-N
XLogP0.21
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.21
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

4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 107153197
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432278
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide?
The IUPAC name of 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide (CID 114442983) is 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide.
What is the SMILES notation for 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide?
The canonical SMILES for 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide is C#CCn1ncc(Cl)c(NC(C)CC(N)=O)c1=O.
What is the InChIKey of 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide?
The InChIKey is PGMWIAXNSGQMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-3-4-16-11(18)10(8(12)6-14-16)15-7(2)5-9(13)17/h1,6-7,15H,4-5H2,2H3,(H2,13,17).
What are the key properties of 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide?
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide has a molecular weight of 268.70 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide is sourced from PubChem (CID 114442983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).