methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate

C18H26N2O5 — CID 146240395

IUPACmethyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CC(C)(C)C(=O)OC)cc2C1
InChIInChI=1S/C18H26N2O5/c1-5-25-16(22)9-15(21)12-6-7-14-13(8-12)10-20(19-14)11-18(2,3)17(23)24-4/h10,12H,5-9,11H2,1-4H3
InChIKeyVANXYDBKHWMATF-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.71
Rot. Bonds7

About methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate

methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate (PubChem CID 146240395) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate
PubChem CID146240395
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CC(C)(C)C(=O)OC)cc2C1
InChIInChI=1S/C18H26N2O5/c1-5-25-16(22)9-15(21)12-6-7-14-13(8-12)10-20(19-14)11-18(2,3)17(23)24-4/h10,12H,5-9,11H2,1-4H3
InChIKeyVANXYDBKHWMATF-UHFFFAOYSA-N
XLogP1.71
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylate
CID 167723772
Ethyl 2-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)acetate
CID 67587665
1-Pentyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 70376564
4-(5,5-dimethyl-6,7-dihydro-4H-indazol-2-yl)cyclohexane-1-carboxylic acid
CID 130233526
Ethyl 1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 132181974
Ethyl 3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propanoate
CID 142664629
ethyl 3-[2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazol-5-yl]-3-oxopropanoate
CID 146240372
methyl 3-(6-oxo-5,7-dihydro-4H-indazol-2-yl)propanoate
CID 146240387
Methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate
CID 146240396
Methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate
CID 146240402
3-[2-(3-Methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid
CID 146240409
Ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate
CID 146240414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate (CID 146240395) is methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)CC(=O)C1CCc2nn(CC(C)(C)C(=O)OC)cc2C1.
What is the InChIKey of methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is VANXYDBKHWMATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-25-16(22)9-15(21)12-6-7-14-13(8-12)10-20(19-14)11-18(2,3)17(23)24-4/h10,12H,5-9,11H2,1-4H3.
What are the key properties of methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate?
methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146240395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).