5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one

C14H15BrFN3O2 — CID 103223296

IUPAC5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one
SMILESNCCCOc1cnn(Cc2ccc(F)cc2Br)c(=O)c1
InChIInChI=1S/C14H15BrFN3O2/c15-13-6-11(16)3-2-10(13)9-19-14(20)7-12(8-18-19)21-5-1-4-17/h2-3,6-8H,1,4-5,9,17H2
InChIKeyBUYPEVXTUKYLRY-UHFFFAOYSA-N
MW356.20 g/mol
LogP1.92
Rot. Bonds6

About 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one

5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 103223296) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one
PubChem CID103223296
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one
SMILESNCCCOc1cnn(Cc2ccc(F)cc2Br)c(=O)c1
InChIInChI=1S/C14H15BrFN3O2/c15-13-6-11(16)3-2-10(13)9-19-14(20)7-12(8-18-19)21-5-1-4-17/h2-3,6-8H,1,4-5,9,17H2
InChIKeyBUYPEVXTUKYLRY-UHFFFAOYSA-N
XLogP1.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one (CID 103223296) is 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one is NCCCOc1cnn(Cc2ccc(F)cc2Br)c(=O)c1.
What is the InChIKey of 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one?
The InChIKey is BUYPEVXTUKYLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c15-13-6-11(16)3-2-10(13)9-19-14(20)7-12(8-18-19)21-5-1-4-17/h2-3,6-8H,1,4-5,9,17H2.
What are the key properties of 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one?
5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one has a molecular weight of 356.20 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 103223296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).