6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one

C21H19BrN4O — CID 16846911

IUPAC6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(Cc4ccc(Br)cc4)c(=O)c32)cc1C
InChIInChI=1S/C21H19BrN4O/c1-13-4-9-18(10-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-7-17(22)8-6-16/h4-11H,12H2,1-3H3
InChIKeyKFODURVMWRGUKS-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.32
Rot. Bonds3

About 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one

6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846911) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846911
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(Cc4ccc(Br)cc4)c(=O)c32)cc1C
InChIInChI=1S/C21H19BrN4O/c1-13-4-9-18(10-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-7-17(22)8-6-16/h4-11H,12H2,1-3H3
InChIKeyKFODURVMWRGUKS-UHFFFAOYSA-N
XLogP4.32
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
1-(3,4-dimethylphenyl)-4-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846869
1-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846860
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308
6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846918
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846904
6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847026
1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846313
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
4-methyl-6-[(3-methylphenyl)methyl]-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846174

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846911) is 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccc(-n2ncc3c(C)nn(Cc4ccc(Br)cc4)c(=O)c32)cc1C.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is KFODURVMWRGUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-13-4-9-18(10-14(13)2)26-20-19(11-23-26)15(3)24-25(21(20)27)12-16-5-7-17(22)8-6-16/h4-11H,12H2,1-3H3.
What are the key properties of 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 423.31 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).