5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one

C14H18BrN3O — CID 114442191

IUPAC5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one
SMILESO=c1c(NC2CC=CC2)c(Br)cnn1CC1CCC1
InChIInChI=1S/C14H18BrN3O/c15-12-8-16-18(9-10-4-3-5-10)14(19)13(12)17-11-6-1-2-7-11/h1-2,8,10-11,17H,3-7,9H2
InChIKeyMHFQEXCGZLNPJX-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.94
Rot. Bonds4

About 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one

5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one (PubChem CID 114442191) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one
PubChem CID114442191
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one
SMILESO=c1c(NC2CC=CC2)c(Br)cnn1CC1CCC1
InChIInChI=1S/C14H18BrN3O/c15-12-8-16-18(9-10-4-3-5-10)14(19)13(12)17-11-6-1-2-7-11/h1-2,8,10-11,17H,3-7,9H2
InChIKeyMHFQEXCGZLNPJX-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
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-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114446215
5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
CID 114442063
5-bromo-2-(cyclobutylmethyl)-4-[(2,3-dimethylcyclopentyl)amino]pyridazin-3-one
CID 114439122
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one
CID 114442342
5-bromo-2-(cyclobutylmethyl)-4-(3-methylpentan-2-ylamino)pyridazin-3-one
CID 114435317
5-bromo-2-(cyclobutylmethyl)-4-(3-ethylpentan-2-ylamino)pyridazin-3-one
CID 114438171
3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide
CID 114436519
5-bromo-2-(cyclobutylmethyl)-4-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446713
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445723
5-bromo-2-(cyclobutylmethyl)-4-[(3-methyloxolan-3-yl)amino]pyridazin-3-one
CID 114442451
5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-2-(cyclobutylmethyl)pyridazin-3-one
CID 114438582
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442472

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one (CID 114442191) is 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one is O=c1c(NC2CC=CC2)c(Br)cnn1CC1CCC1.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one?
The InChIKey is MHFQEXCGZLNPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-12-8-16-18(9-10-4-3-5-10)14(19)13(12)17-11-6-1-2-7-11/h1-2,8,10-11,17H,3-7,9H2.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one has a molecular weight of 324.22 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 5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one is sourced from PubChem (CID 114442191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).