4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one

C13H18BrN3O — CID 114435182

IUPAC4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2(C)CCCC2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O/c1-3-8-17-12(18)11(14)10(9-15-17)16-13(2)6-4-5-7-13/h3,9,16H,1,4-8H2,2H3
InChIKeyDZPRZYUISMDAFL-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.94
Rot. Bonds4

About 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114435182) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114435182
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2(C)CCCC2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O/c1-3-8-17-12(18)11(14)10(9-15-17)16-13(2)6-4-5-7-13/h3,9,16H,1,4-8H2,2H3
InChIKeyDZPRZYUISMDAFL-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114435182) is 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2(C)CCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is DZPRZYUISMDAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-3-8-17-12(18)11(14)10(9-15-17)16-13(2)6-4-5-7-13/h3,9,16H,1,4-8H2,2H3.
What are the key properties of 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 312.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114435182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).