5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one

C11H17ClN4O — CID 114447233

IUPAC5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC/C=C/CN)c(Cl)c1=O
InChIInChI=1S/C11H17ClN4O/c1-8(2)16-11(17)10(12)9(7-15-16)14-6-4-3-5-13/h3-4,7-8,14H,5-6,13H2,1-2H3/b4-3+
InChIKeyHALPWIJWCSUJBX-ONEGZZNKSA-N
MW256.74 g/mol
LogP1.40
Rot. Bonds5

About 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114447233) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114447233
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC/C=C/CN)c(Cl)c1=O
InChIInChI=1S/C11H17ClN4O/c1-8(2)16-11(17)10(12)9(7-15-16)14-6-4-3-5-13/h3-4,7-8,14H,5-6,13H2,1-2H3/b4-3+
InChIKeyHALPWIJWCSUJBX-ONEGZZNKSA-N
XLogP1.40
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270
4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432209
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114447233) is 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC/C=C/CN)c(Cl)c1=O.
What is the InChIKey of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is HALPWIJWCSUJBX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-8(2)16-11(17)10(12)9(7-15-16)14-6-4-3-5-13/h3-4,7-8,14H,5-6,13H2,1-2H3/b4-3+.
What are the key properties of 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 256.74 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114447233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).