4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one

C13H16ClN5O — CID 114432833

IUPAC4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCn2ccnc2)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O/c1-2-6-19-13(20)12(14)11(9-17-19)16-4-3-7-18-8-5-15-10-18/h2,5,8-10,16H,1,3-4,6-7H2
InChIKeyQWXRMGYNVWHXIT-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.78
Rot. Bonds7

About 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114432833) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114432833
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCn2ccnc2)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O/c1-2-6-19-13(20)12(14)11(9-17-19)16-4-3-7-18-8-5-15-10-18/h2,5,8-10,16H,1,3-4,6-7H2
InChIKeyQWXRMGYNVWHXIT-UHFFFAOYSA-N
XLogP1.78
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(3-imidazol-1-ylpropylamino)-2-propylpyridazin-3-one
CID 114432838
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114432842
4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436584
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
5-chloro-4-(3-imidazol-1-ylpropylamino)-1H-pyridazin-6-one
CID 78913344
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540
4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
CID 114441756
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one (CID 114432833) is 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCCn2ccnc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is QWXRMGYNVWHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-2-6-19-13(20)12(14)11(9-17-19)16-4-3-7-18-8-5-15-10-18/h2,5,8-10,16H,1,3-4,6-7H2.
What are the key properties of 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 293.76 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).