2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide

C22H18F3N5O2 — CID 75465207

IUPAC2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCc1nn(CC(=O)Nc2ccccc2)c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12
InChIInChI=1S/C22H18F3N5O2/c1-13-19-14(2)30(17-10-6-7-15(11-17)22(23,24)25)28-20(19)21(32)29(27-13)12-18(31)26-16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,26,31)
InChIKeyHYFFMIJDXGBCIB-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.86
Rot. Bonds4

About 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide

2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide (PubChem CID 75465207) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
PubChem CID75465207
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCc1nn(CC(=O)Nc2ccccc2)c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12
InChIInChI=1S/C22H18F3N5O2/c1-13-19-14(2)30(17-10-6-7-15(11-17)22(23,24)25)28-20(19)21(32)29(27-13)12-18(31)26-16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,26,31)
InChIKeyHYFFMIJDXGBCIB-UHFFFAOYSA-N
XLogP3.86
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)acetamide
CID 20919585
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 46279405
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16846827
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55574732
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
N-butan-2-yl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46355251
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90507543
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-methylphenyl)acetamide
CID 53056535

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The IUPAC name of 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide (CID 75465207) is 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide is Cc1nn(CC(=O)Nc2ccccc2)c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12.
What is the InChIKey of 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
The InChIKey is HYFFMIJDXGBCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-19-14(2)30(17-10-6-7-15(11-17)22(23,24)25)28-20(19)21(32)29(27-13)12-18(31)26-16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,26,31).
What are the key properties of 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide?
2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide has a molecular weight of 441.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide is sourced from PubChem (CID 75465207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).