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

C25H26N4O3 — CID 16847348

IUPACbenzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)OCc4ccccc4)c(=O)c32)cc1C
InChIInChI=1S/C25H26N4O3/c1-16(2)23-21-13-26-29(20-11-10-17(3)18(4)12-20)24(21)25(31)28(27-23)14-22(30)32-15-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3
InChIKeyHQRWSONCTNDBNZ-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.07
Rot. Bonds6

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

benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate (PubChem CID 16847348) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
PubChem CID16847348
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namebenzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)OCc4ccccc4)c(=O)c32)cc1C
InChIInChI=1S/C25H26N4O3/c1-16(2)23-21-13-26-29(20-11-10-17(3)18(4)12-20)24(21)25(31)28(27-23)14-22(30)32-15-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3
InChIKeyHQRWSONCTNDBNZ-UHFFFAOYSA-N
XLogP4.07
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate with MolForge

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Related Compounds

benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16846465
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-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-(3-fluorophenyl)acetamide
CID 16847293
methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
CID 16847342
benzyl 2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetate
CID 30607424
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967
6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-phenylacetamide
CID 16846801
N-(3,4-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846958
1-(2-methylphenyl)-6-phenacyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847234

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The IUPAC name of benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate (CID 16847348) is benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The canonical SMILES for benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate is Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)OCc4ccccc4)c(=O)c32)cc1C.
What is the InChIKey of benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The InChIKey is HQRWSONCTNDBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(2)23-21-13-26-29(20-11-10-17(3)18(4)12-20)24(21)25(31)28(27-23)14-22(30)32-15-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3.
What are the key properties of benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate has a molecular weight of 430.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 16847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).