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

C21H27N5O3 — CID 16847355

IUPAC2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1nc(C(C)C)c2cnn(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C21H27N5O3/c1-13(2)19-17-11-23-26(16-7-6-14(3)15(4)10-16)20(17)21(28)25(24-19)12-18(27)22-8-9-29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27)
InChIKeyCJFUVWIYLXRBEZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.09
Rot. Bonds7

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

2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 16847355) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
PubChem CID16847355
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1nc(C(C)C)c2cnn(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C21H27N5O3/c1-13(2)19-17-11-23-26(16-7-6-14(3)15(4)10-16)20(17)21(28)25(24-19)12-18(27)22-8-9-29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27)
InChIKeyCJFUVWIYLXRBEZ-UHFFFAOYSA-N
XLogP2.09
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16846892
N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847370
N-cyclopentyl-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847318
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
CID 16847282
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
CID 16847342
2-[4-cyclopropyl-1-(3,4-dimethylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-propylacetamide
CID 30607744
N-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847073
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
N-(3,4-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846958
N-(2,4-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847058

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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide (CID 16847355) is 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1nc(C(C)C)c2cnn(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is CJFUVWIYLXRBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13(2)19-17-11-23-26(16-7-6-14(3)15(4)10-16)20(17)21(28)25(24-19)12-18(27)22-8-9-29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide?
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 16847355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).