2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

C12H18BrN3O2 — CID 114394487

IUPAC2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(CCCBr)c(=O)c2)C1
InChIInChI=1S/C12H18BrN3O2/c1-18-11-3-6-15(9-11)10-7-12(17)16(14-8-10)5-2-4-13/h7-8,11H,2-6,9H2,1H3
InChIKeyUEPLALLQIZIQSL-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.25
Rot. Bonds5

About 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (PubChem CID 114394487) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
PubChem CID114394487
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(CCCBr)c(=O)c2)C1
InChIInChI=1S/C12H18BrN3O2/c1-18-11-3-6-15(9-11)10-7-12(17)16(14-8-10)5-2-4-13/h7-8,11H,2-6,9H2,1H3
InChIKeyUEPLALLQIZIQSL-UHFFFAOYSA-N
XLogP1.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxyhexyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114397171
2-(3-hydroxybutyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114396739
methyl 3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanoate
CID 114394179
2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927
2-(3-amino-2-methylpropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114393796
2-amino-3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 114394188
propan-2-yl 2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394176
5-(3-methoxypyrrolidin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 102819951
2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114397337
2-(2-azidoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 114396859
potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398775
2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (CID 114394487) is 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is COC1CCN(c2cnn(CCCBr)c(=O)c2)C1.
What is the InChIKey of 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The InChIKey is UEPLALLQIZIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-18-11-3-6-15(9-11)10-7-12(17)16(14-8-10)5-2-4-13/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114394487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).