2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H16F3N5O3 — CID 16846137

IUPAC2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16F3N5O3/c1-13-17-11-25-29(15-5-3-2-4-6-15)19(17)20(31)28(27-13)12-18(30)26-14-7-9-16(10-8-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,26,30)
InChIKeyCWKQFLPJYOAUSZ-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.43
Rot. Bonds5

About 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 16846137) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID16846137
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16F3N5O3/c1-13-17-11-25-29(15-5-3-2-4-6-15)19(17)20(31)28(27-13)12-18(30)26-14-7-9-16(10-8-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,26,30)
InChIKeyCWKQFLPJYOAUSZ-UHFFFAOYSA-N
XLogP3.43
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16846156
3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 16882221
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
CID 16846814
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-[3-(trifluoromethyl)phenyl]acetamide
CID 16846827
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846397
2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-methylphenyl)acetamide
CID 16846665
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9399075
6-ethyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846087
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 16846137) is 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2c1cnn2-c1ccccc1.
What is the InChIKey of 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is CWKQFLPJYOAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-13-17-11-25-29(15-5-3-2-4-6-15)19(17)20(31)28(27-13)12-18(30)26-14-7-9-16(10-8-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,26,30).
What are the key properties of 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 443.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 16846137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).