3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C12H8BrFN4O — CID 163289155

IUPAC3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(Br)n[nH]c2cc1=O
InChIInChI=1S/C12H8BrFN4O/c1-6-3-2-4-7(14)11(6)18-9(19)5-8-10(17-18)12(13)16-15-8/h2-5,15H,1H3
InChIKeyKSCHBPYRKVKHOK-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.32
Rot. Bonds1

About 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163289155) has the molecular formula C12H8BrFN4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163289155
Molecular FormulaC12H8BrFN4O
Molecular Weight323.13 g/mol
Exact Mass321.99
IUPAC Name3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(Br)n[nH]c2cc1=O
InChIInChI=1S/C12H8BrFN4O/c1-6-3-2-4-7(14)11(6)18-9(19)5-8-10(17-18)12(13)16-15-8/h2-5,15H,1H3
InChIKeyKSCHBPYRKVKHOK-UHFFFAOYSA-N
XLogP2.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163289155) is 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(Br)n[nH]c2cc1=O.
What is the InChIKey of 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is KSCHBPYRKVKHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O/c1-6-3-2-4-7(14)11(6)18-9(19)5-8-10(17-18)12(13)16-15-8/h2-5,15H,1H3.
What are the key properties of 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 323.13 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).