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

C16H17ClN4O — CID 16846232

IUPAC6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCCC(C)n1nc(C)c2cnn(-c3cccc(Cl)c3)c2c1=O
InChIInChI=1S/C16H17ClN4O/c1-4-10(2)20-16(22)15-14(11(3)19-20)9-18-21(15)13-7-5-6-12(17)8-13/h5-10H,4H2,1-3H3
InChIKeyBBPAVWITMBOLLD-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.52
Rot. Bonds3

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

6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846232) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846232
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCCC(C)n1nc(C)c2cnn(-c3cccc(Cl)c3)c2c1=O
InChIInChI=1S/C16H17ClN4O/c1-4-10(2)20-16(22)15-14(11(3)19-20)9-18-21(15)13-7-5-6-12(17)8-13/h5-10H,4H2,1-3H3
InChIKeyBBPAVWITMBOLLD-UHFFFAOYSA-N
XLogP3.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-4-methyl-6-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846230
1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one
CID 16846233
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308
1-(3-chlorophenyl)-6-(2-ethoxyethyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846239
1-(3-chlorophenyl)-6-[(2,4-dichlorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846366
1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846315
1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846313
6-ethyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846087
N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846903
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
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-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846232) is 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is CCC(C)n1nc(C)c2cnn(-c3cccc(Cl)c3)c2c1=O.
What is the InChIKey of 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is BBPAVWITMBOLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-4-10(2)20-16(22)15-14(11(3)19-20)9-18-21(15)13-7-5-6-12(17)8-13/h5-10H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 316.79 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).