ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate

C16H22N2O5 — CID 146240437

IUPACethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCc2cn(CCC(=O)OC)nc2C1
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)9-14(19)11-4-5-12-10-18(17-13(12)8-11)7-6-15(20)22-2/h10-11H,3-9H2,1-2H3
InChIKeyHAUANKRBKZGDQV-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.07
Rot. Bonds7

About ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate

ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate (PubChem CID 146240437) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate
PubChem CID146240437
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCc2cn(CCC(=O)OC)nc2C1
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)9-14(19)11-4-5-12-10-18(17-13(12)8-11)7-6-15(20)22-2/h10-11H,3-9H2,1-2H3
InChIKeyHAUANKRBKZGDQV-UHFFFAOYSA-N
XLogP1.07
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-6-yl)propanoic acid
CID 82395372
1-ethyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 84720322
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
methyl 1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
CID 89389389
methyl 1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 121436449
Methyl 2-Methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylate
CID 132181025
Ethyl 1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 132181974
2-Methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propan-1-one
CID 140931632
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-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoate
CID 146240395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate (CID 146240437) is ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate is CCOC(=O)CC(=O)C1CCc2cn(CCC(=O)OC)nc2C1.
What is the InChIKey of ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate?
The InChIKey is HAUANKRBKZGDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-23-16(21)9-14(19)11-4-5-12-10-18(17-13(12)8-11)7-6-15(20)22-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate?
ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate has a molecular weight of 322.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-6-yl]-3-oxopropanoate is sourced from PubChem (CID 146240437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).