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

C23H20F3N5O2 — CID 16846827

IUPAC2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c32)cc1C
InChIInChI=1S/C23H20F3N5O2/c1-13-7-8-18(9-14(13)2)31-21-19(11-27-31)15(3)29-30(22(21)33)12-20(32)28-17-6-4-5-16(10-17)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,32)
InChIKeyKYDVWFGMUZINDR-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.16
Rot. Bonds4

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

2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16846827) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID16846827
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c32)cc1C
InChIInChI=1S/C23H20F3N5O2/c1-13-7-8-18(9-14(13)2)31-21-19(11-27-31)15(3)29-30(22(21)33)12-20(32)28-17-6-4-5-16(10-17)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,32)
InChIKeyKYDVWFGMUZINDR-UHFFFAOYSA-N
XLogP4.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
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-(4-fluorophenyl)acetamide
CID 16846814
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
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)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
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-(2-methoxyethyl)acetamide
CID 16846892
2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16846137
6-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846918
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
CID 16847282
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846397

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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16846827) is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4cccc(C(F)(F)F)c4)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-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KYDVWFGMUZINDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-7-8-18(9-14(13)2)31-21-19(11-27-31)15(3)29-30(22(21)33)12-20(32)28-17-6-4-5-16(10-17)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,32).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 455.44 g/mol, XLogP of 4.16, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16846827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).