2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one

C14H13BrFN3O — CID 63253381

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(F)c(Br)c1)CCNC2
InChIInChI=1S/C14H13BrFN3O/c15-11-5-9(1-2-12(11)16)8-19-14(20)6-10-7-17-4-3-13(10)18-19/h1-2,5-6,17H,3-4,7-8H2
InChIKeyQRLSXCAPJDEKLS-UHFFFAOYSA-N
MW338.18 g/mol
LogP1.84
Rot. Bonds2

About 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one

2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one (PubChem CID 63253381) has the molecular formula C14H13BrFN3O and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
PubChem CID63253381
Molecular FormulaC14H13BrFN3O
Molecular Weight338.18 g/mol
Exact Mass337.02
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(F)c(Br)c1)CCNC2
InChIInChI=1S/C14H13BrFN3O/c15-11-5-9(1-2-12(11)16)8-19-14(20)6-10-7-17-4-3-13(10)18-19/h1-2,5-6,17H,3-4,7-8H2
InChIKeyQRLSXCAPJDEKLS-UHFFFAOYSA-N
XLogP1.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]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 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one (CID 63253381) is 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one is O=c1cc2c(nn1Cc1ccc(F)c(Br)c1)CCNC2.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?
The InChIKey is QRLSXCAPJDEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O/c15-11-5-9(1-2-12(11)16)8-19-14(20)6-10-7-17-4-3-13(10)18-19/h1-2,5-6,17H,3-4,7-8H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?
2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one has a molecular weight of 338.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one is sourced from PubChem (CID 63253381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).