2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide

C28H27N5O2 — CID 16847282

IUPAC2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)Nc4cccc5ccccc45)c(=O)c32)cc1C
InChIInChI=1S/C28H27N5O2/c1-17(2)26-23-15-29-33(21-13-12-18(3)19(4)14-21)27(23)28(35)32(31-26)16-25(34)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-15,17H,16H2,1-4H3,(H,30,34)
InChIKeyCCICOJBNXVJUTL-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.11
Rot. Bonds5

About 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide

2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide (PubChem CID 16847282) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
PubChem CID16847282
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)Nc4cccc5ccccc45)c(=O)c32)cc1C
InChIInChI=1S/C28H27N5O2/c1-17(2)26-23-15-29-33(21-13-12-18(3)19(4)14-21)27(23)28(35)32(31-26)16-25(34)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-15,17H,16H2,1-4H3,(H,30,34)
InChIKeyCCICOJBNXVJUTL-UHFFFAOYSA-N
XLogP5.11
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-naphthalen-1-yl-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846937
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847370
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16847355
N-cyclopentyl-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847318
N-(2,3-dimethylphenyl)-2-[1-(2-methylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847171
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
N-(2,4-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847058
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
N-(2,5-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846957
N-(3-acetamidophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847086

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide (CID 16847282) is 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide is Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)Nc4cccc5ccccc45)c(=O)c32)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is CCICOJBNXVJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-17(2)26-23-15-29-33(21-13-12-18(3)19(4)14-21)27(23)28(35)32(31-26)16-25(34)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-15,17H,16H2,1-4H3,(H,30,34).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide?
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 465.56 g/mol, XLogP of 5.11, 5 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)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 16847282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).