5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one

C10H13BrN4O — CID 114443890

IUPAC5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CC2N)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O/c1-2-3-15-10(16)9(11)8(5-13-15)14-7-4-6(7)12/h2,5-7,14H,1,3-4,12H2
InChIKeyLTKORJWAPQOKEX-UHFFFAOYSA-N
MW285.15 g/mol
LogP0.70
Rot. Bonds4

About 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one

5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114443890) has the molecular formula C10H13BrN4O and a molecular weight of 285.15 g/mol. Its IUPAC name is 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114443890
Molecular FormulaC10H13BrN4O
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CC2N)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O/c1-2-3-15-10(16)9(11)8(5-13-15)14-7-4-6(7)12/h2,5-7,14H,1,3-4,12H2
InChIKeyLTKORJWAPQOKEX-UHFFFAOYSA-N
XLogP0.70
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 50.70
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-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439667
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114443890) is 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CC2N)c(Br)c1=O.
What is the InChIKey of 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is LTKORJWAPQOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c1-2-3-15-10(16)9(11)8(5-13-15)14-7-4-6(7)12/h2,5-7,14H,1,3-4,12H2.
What are the key properties of 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 285.15 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114443890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).