1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one

C21H19ClN4O — CID 16846315

IUPAC1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(C)c(Cn2nc(C)c3cnn(-c4cccc(Cl)c4)c3c2=O)c1
InChIInChI=1S/C21H19ClN4O/c1-13-7-8-14(2)16(9-13)12-25-21(27)20-19(15(3)24-25)11-23-26(20)18-6-4-5-17(22)10-18/h4-11H,12H2,1-3H3
InChIKeyXADHDGYJYZITMU-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.21
Rot. Bonds3

About 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one

1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846315) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846315
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(C)c(Cn2nc(C)c3cnn(-c4cccc(Cl)c4)c3c2=O)c1
InChIInChI=1S/C21H19ClN4O/c1-13-7-8-14(2)16(9-13)12-25-21(27)20-19(15(3)24-25)11-23-26(20)18-6-4-5-17(22)10-18/h4-11H,12H2,1-3H3
InChIKeyXADHDGYJYZITMU-UHFFFAOYSA-N
XLogP4.21
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-6-[(2,4-dichlorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846366
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308
1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one
CID 16846233
1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846313
1-(3-chlorophenyl)-6-(2-ethoxyethyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846239
4-methyl-6-[(3-methylphenyl)methyl]-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846174
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
1-(3-chlorophenyl)-4-methyl-6-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846230
N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846903
6-benzyl-1-(2,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846719
6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846232
6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846911

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846315) is 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccc(C)c(Cn2nc(C)c3cnn(-c4cccc(Cl)c4)c3c2=O)c1.
What is the InChIKey of 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is XADHDGYJYZITMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-7-8-14(2)16(9-13)12-25-21(27)20-19(15(3)24-25)11-23-26(20)18-6-4-5-17(22)10-18/h4-11H,12H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one?
1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 378.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).