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

C14H15BrFN3O2 — CID 103223196

IUPAC5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one
SMILESNCCCOc1cnn(Cc2ccc(Br)cc2F)c(=O)c1
InChIInChI=1S/C14H15BrFN3O2/c15-11-3-2-10(13(16)6-11)9-19-14(20)7-12(8-18-19)21-5-1-4-17/h2-3,6-8H,1,4-5,9,17H2
InChIKeyHCRDSGYKWGIGDS-UHFFFAOYSA-N
MW356.20 g/mol
LogP1.92
Rot. Bonds6

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

5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 103223196) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one
PubChem CID103223196
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one
SMILESNCCCOc1cnn(Cc2ccc(Br)cc2F)c(=O)c1
InChIInChI=1S/C14H15BrFN3O2/c15-11-3-2-10(13(16)6-11)9-19-14(20)7-12(8-18-19)21-5-1-4-17/h2-3,6-8H,1,4-5,9,17H2
InChIKeyHCRDSGYKWGIGDS-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'}

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Related Compounds

5-(3-aminopropoxy)-2-[(2-bromo-4-fluorophenyl)methyl]pyridazin-3-one
CID 103223296
5-(3-aminopropoxy)-2-[(2,5-difluorophenyl)methyl]pyridazin-3-one
CID 103223131
5-(3-aminopropoxy)-2-[(3-chloro-4-pyridinyl)methyl]pyridazin-3-one
CID 103223127
5-(3-aminopropoxy)-2-[[4-(hydroxymethyl)phenyl]methyl]pyridazin-3-one
CID 103223290
2-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223623
5-(3-aminopropoxy)-2-[(3-hydroxyphenyl)methyl]pyridazin-3-one
CID 103223183
5-(2-aminoethoxy)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 103222846
3-[(4-bromo-2-fluorophenyl)methoxy]propan-1-amine
CID 62344228
5-(3-aminopropoxy)-2-(2-phenylsulfanylethyl)pyridazin-3-one
CID 103223238
5-(3-aminopropoxy)-2-(3-ethylsulfanylpropyl)pyridazin-3-one
CID 103223312
7-[(4-bromo-2-fluorophenyl)methyl]pyrido[2,3-d]pyridazin-8-one
CID 173345182
5-(2-aminoethoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
CID 103222695

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one (CID 103223196) is 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one is NCCCOc1cnn(Cc2ccc(Br)cc2F)c(=O)c1.
What is the InChIKey of 5-(3-aminopropoxy)-2-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one?
The InChIKey is HCRDSGYKWGIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c15-11-3-2-10(13(16)6-11)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-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one?
5-(3-aminopropoxy)-2-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 103223196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).