2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide

C22H20FN5O2 — CID 16846814

IUPAC2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccc(F)cc4)c(=O)c32)cc1C
InChIInChI=1S/C22H20FN5O2/c1-13-4-9-18(10-14(13)2)28-21-19(11-24-28)15(3)26-27(22(21)30)12-20(29)25-17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3,(H,25,29)
InChIKeyFWMIQCQHNOZTNJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.29
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide

2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 16846814) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
PubChem CID16846814
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccc(F)cc4)c(=O)c32)cc1C
InChIInChI=1S/C22H20FN5O2/c1-13-4-9-18(10-14(13)2)28-21-19(11-24-28)15(3)26-27(22(21)30)12-20(29)25-17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3,(H,25,29)
InChIKeyFWMIQCQHNOZTNJ-UHFFFAOYSA-N
XLogP3.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
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
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846903
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16846827
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846397
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16846892
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16846430
2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-methylphenyl)acetamide
CID 16846665
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide (CID 16846814) is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccc(F)cc4)c(=O)c32)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is FWMIQCQHNOZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-13-4-9-18(10-14(13)2)28-21-19(11-24-28)15(3)26-27(22(21)30)12-20(29)25-17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3,(H,25,29).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide?
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 405.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).