ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate

C25H25N5O4 — CID 46279405

IUPACethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H25N5O4/c1-4-34-25(33)18-10-12-19(13-11-18)26-21(31)14-15-29-24(32)23-22(16(2)27-29)17(3)30(28-23)20-8-6-5-7-9-20/h5-13H,4,14-15H2,1-3H3,(H,26,31)
InChIKeyHNBPAOYBFKHQKC-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate

ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate (PubChem CID 46279405) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
PubChem CID46279405
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Nameethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H25N5O4/c1-4-34-25(33)18-10-12-19(13-11-18)26-21(31)14-15-29-24(32)23-22(16(2)27-29)17(3)30(28-23)20-8-6-5-7-9-20/h5-13H,4,14-15H2,1-3H3,(H,26,31)
InChIKeyHNBPAOYBFKHQKC-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)acetamide
CID 20919585
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 20919794
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
CID 46279408
N-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 24789957
2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 75465207
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
CID 174476063
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
CID 27007290

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate (CID 46279405) is ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The InChIKey is HNBPAOYBFKHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-4-34-25(33)18-10-12-19(13-11-18)26-21(31)14-15-29-24(32)23-22(16(2)27-29)17(3)30(28-23)20-8-6-5-7-9-20/h5-13H,4,14-15H2,1-3H3,(H,26,31).
What are the key properties of ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate has a molecular weight of 459.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 46279405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).