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

C22H19ClN4O2 — CID 16846918

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)c4ccc(Cl)cc4)c(=O)c32)cc1C
InChIInChI=1S/C22H19ClN4O2/c1-13-4-9-18(10-14(13)2)27-21-19(11-24-27)15(3)25-26(22(21)29)12-20(28)16-5-7-17(23)8-6-16/h4-11H,12H2,1-3H3
InChIKeyQZTGZORZWDNGIU-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.04
Rot. Bonds4

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

6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846918) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846918
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)c4ccc(Cl)cc4)c(=O)c32)cc1C
InChIInChI=1S/C22H19ClN4O2/c1-13-4-9-18(10-14(13)2)27-21-19(11-24-27)15(3)25-26(22(21)29)12-20(28)16-5-7-17(23)8-6-16/h4-11H,12H2,1-3H3
InChIKeyQZTGZORZWDNGIU-UHFFFAOYSA-N
XLogP4.04
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846904
6-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1-(2-methylphenyl)pyrazolo[4,5-d]pyridazin-7-one
CID 16846636
N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846903
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16846892
1-(4-fluorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846469
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
CID 16846814
6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846911
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
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16846827

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846918) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccc(-n2ncc3c(C)nn(CC(=O)c4ccc(Cl)cc4)c(=O)c32)cc1C.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is QZTGZORZWDNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-13-4-9-18(10-14(13)2)27-21-19(11-24-27)15(3)25-26(22(21)29)12-20(28)16-5-7-17(23)8-6-16/h4-11H,12H2,1-3H3.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 406.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).