ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate

C25H25N5O4 — CID 16846967

IUPACethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H25N5O4/c1-4-34-25(33)18-12-8-9-13-20(18)27-21(31)15-29-24(32)23-19(22(28-29)16(2)3)14-26-30(23)17-10-6-5-7-11-17/h5-14,16H,4,15H2,1-3H3,(H,27,31)
InChIKeyDNYVQBXOVUDOIT-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.52
Rot. Bonds7

About ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate

ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate (PubChem CID 16846967) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
PubChem CID16846967
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Nameethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H25N5O4/c1-4-34-25(33)18-12-8-9-13-20(18)27-21(31)15-29-24(32)23-19(22(28-29)16(2)3)14-26-30(23)17-10-6-5-7-11-17/h5-14,16H,4,15H2,1-3H3,(H,27,31)
InChIKeyDNYVQBXOVUDOIT-UHFFFAOYSA-N
XLogP3.52
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate with MolForge

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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
ethyl 2-[[2-[4-methyl-1-(2-methylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetyl]amino]benzoate
CID 16846551
N-(2,5-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846957
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
CID 16847282
N-(3,4-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846958
N-(2,3-dimethylphenyl)-2-[1-(2-methylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847171
N-(2,4-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847058
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate (CID 16846967) is ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(-c3ccccc3)c2c1=O.
What is the InChIKey of ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate?
The InChIKey is DNYVQBXOVUDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-4-34-25(33)18-12-8-9-13-20(18)27-21(31)15-29-24(32)23-19(22(28-29)16(2)3)14-26-30(23)17-10-6-5-7-11-17/h5-14,16H,4,15H2,1-3H3,(H,27,31).
What are the key properties of ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate has a molecular weight of 459.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16846967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).