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

C20H30N2O5 — CID 146240414

IUPACethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CCC(C)(C)C(=O)OCC)cc2C1
InChIInChI=1S/C20H30N2O5/c1-5-26-18(24)12-17(23)14-7-8-16-15(11-14)13-22(21-16)10-9-20(3,4)19(25)27-6-2/h13-14H,5-12H2,1-4H3
InChIKeySKLTTWZTKBNMDX-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.49
Rot. Bonds9

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

ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 146240414) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate
PubChem CID146240414
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CCC(C)(C)C(=O)OCC)cc2C1
InChIInChI=1S/C20H30N2O5/c1-5-26-18(24)12-17(23)14-7-8-16-15(11-14)13-22(21-16)10-9-20(3,4)19(25)27-6-2/h13-14H,5-12H2,1-4H3
InChIKeySKLTTWZTKBNMDX-UHFFFAOYSA-N
XLogP2.49
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate (CID 146240414) is ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate is CCOC(=O)CC(=O)C1CCc2nn(CCC(C)(C)C(=O)OCC)cc2C1.
What is the InChIKey of ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is SKLTTWZTKBNMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-26-18(24)12-17(23)14-7-8-16-15(11-14)13-22(21-16)10-9-20(3,4)19(25)27-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate?
ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 378.47 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 146240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).