5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one

C10H15BrN4O — CID 114445145

IUPAC5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)N)c(Br)c1=O
InChIInChI=1S/C10H15BrN4O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h3,6-7,13H,1,4-5,12H2,2H3
InChIKeyVTJNSKKSEVLBGQ-UHFFFAOYSA-N
MW287.16 g/mol
LogP0.95
Rot. Bonds5

About 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one

5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114445145) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114445145
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)N)c(Br)c1=O
InChIInChI=1S/C10H15BrN4O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h3,6-7,13H,1,4-5,12H2,2H3
InChIKeyVTJNSKKSEVLBGQ-UHFFFAOYSA-N
XLogP0.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 50.95
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

4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446868
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114445145) is 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(C)N)c(Br)c1=O.
What is the InChIKey of 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is VTJNSKKSEVLBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h3,6-7,13H,1,4-5,12H2,2H3.
What are the key properties of 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one?
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 287.16 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114445145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).