3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one

C13H11BrN4O2 — CID 165392556

IUPAC3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one
SMILESCOc1ccc(Cn2ncc3n[nH]c(Br)c3c2=O)cc1
InChIInChI=1S/C13H11BrN4O2/c1-20-9-4-2-8(3-5-9)7-18-13(19)11-10(6-15-18)16-17-12(11)14/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRUTOZJPBHHNSKB-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.94
Rot. Bonds3

About 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one

3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392556) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one
PubChem CID165392556
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one
SMILESCOc1ccc(Cn2ncc3n[nH]c(Br)c3c2=O)cc1
InChIInChI=1S/C13H11BrN4O2/c1-20-9-4-2-8(3-5-9)7-18-13(19)11-10(6-15-18)16-17-12(11)14/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRUTOZJPBHHNSKB-UHFFFAOYSA-N
XLogP1.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
6-bromo-7-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 168931973
8-bromo-3-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-c]quinolin-4-one
CID 58412378
1-[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3,3-dimethylpiperazin-2-one
CID 122573879
2-benzyl-4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyridazin-3-one
CID 10221746
4,5-dibromo-2-[(3-methoxyphenyl)methyl]pyridazin-3-one
CID 115576901
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165392792
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
6-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-b]pyrazine-5-carboxylic acid
CID 148527421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392556) is 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one is COc1ccc(Cn2ncc3n[nH]c(Br)c3c2=O)cc1.
What is the InChIKey of 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is RUTOZJPBHHNSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-20-9-4-2-8(3-5-9)7-18-13(19)11-10(6-15-18)16-17-12(11)14/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one?
3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 335.16 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).