1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one

C17H19ClN4O — CID 16846233

IUPAC1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one
SMILESCc1nn(CCC(C)C)c(=O)c2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-11(2)7-8-21-17(23)16-15(12(3)20-21)10-19-22(16)14-6-4-5-13(18)9-14/h4-6,9-11H,7-8H2,1-3H3
InChIKeyXKYMFISSLXYMJA-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.59
Rot. Bonds4

About 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one

1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846233) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846233
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one
SMILESCc1nn(CCC(C)C)c(=O)c2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-11(2)7-8-21-17(23)16-15(12(3)20-21)10-19-22(16)14-6-4-5-13(18)9-14/h4-6,9-11H,7-8H2,1-3H3
InChIKeyXKYMFISSLXYMJA-UHFFFAOYSA-N
XLogP3.59
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-6-(2-ethoxyethyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846239
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308
1-(3-chlorophenyl)-4-methyl-6-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846230
1-(3-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846315
1-(3-chlorophenyl)-6-[(2,4-dichlorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846366
6-butan-2-yl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846232
1-(3-chlorophenyl)-4-methyl-6-[(4-nitrophenyl)methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846313
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
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
4-methyl-6-[(3-methylphenyl)methyl]-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846174
6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846918

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one (CID 16846233) is 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one is Cc1nn(CCC(C)C)c(=O)c2c1cnn2-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is XKYMFISSLXYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11(2)7-8-21-17(23)16-15(12(3)20-21)10-19-22(16)14-6-4-5-13(18)9-14/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one?
1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 330.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).