6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

C21H19BrN4O — CID 16847026

IUPAC6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(Cc2ccc(Br)cc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H19BrN4O/c1-14(2)19-18-12-23-26(17-6-4-3-5-7-17)20(18)21(27)25(24-19)13-15-8-10-16(22)11-9-15/h3-12,14H,13H2,1-2H3
InChIKeyYKDWXSZMVCQDFV-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.52
Rot. Bonds4

About 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16847026) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16847026
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(Cc2ccc(Br)cc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H19BrN4O/c1-14(2)19-18-12-23-26(17-6-4-3-5-7-17)20(18)21(27)25(24-19)13-15-8-10-16(22)11-9-15/h3-12,14H,13H2,1-2H3
InChIKeyYKDWXSZMVCQDFV-UHFFFAOYSA-N
XLogP4.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992
methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
CID 16846997
6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847145
6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847219
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
1-(2-methylphenyl)-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16847226
1-(4-fluorophenyl)-6-[(2-methylphenyl)methyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847105
6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846911
N-naphthalen-1-yl-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846937
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308
1-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847039
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-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (CID 16847026) is 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is CC(C)c1nn(Cc2ccc(Br)cc2)c(=O)c2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is YKDWXSZMVCQDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-14(2)19-18-12-23-26(17-6-4-3-5-7-17)20(18)21(27)25(24-19)13-15-8-10-16(22)11-9-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 423.31 g/mol, XLogP of 4.52, 4 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-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16847026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).