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

C22H21N5O2 — CID 16846801

IUPAC2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccccc4)c(=O)c32)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-9-10-18(11-15(14)2)27-21-19(12-23-27)16(3)25-26(22(21)29)13-20(28)24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyNXRKWKAYYFTUIO-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.15
Rot. Bonds4

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

2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide (PubChem CID 16846801) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
PubChem CID16846801
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccccc4)c(=O)c32)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-9-10-18(11-15(14)2)27-21-19(12-23-27)16(3)25-26(22(21)29)13-20(28)24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyNXRKWKAYYFTUIO-UHFFFAOYSA-N
XLogP3.15
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.15
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-(4-fluorophenyl)acetamide
CID 16846814
N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846903
N-(3,4-dichlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846906
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16846827
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-(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-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-methylphenyl)acetamide
CID 16846665
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-phenylacetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide (CID 16846801) is 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide is Cc1ccc(-n2ncc3c(C)nn(CC(=O)Nc4ccccc4)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-phenylacetamide?
The InChIKey is NXRKWKAYYFTUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-9-10-18(11-15(14)2)27-21-19(12-23-27)16(3)25-26(22(21)29)13-20(28)24-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,28).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide?
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide has a molecular weight of 387.44 g/mol, XLogP of 3.15, 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-phenylacetamide is sourced from PubChem (CID 16846801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).