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

C17H24N2O5 — CID 146240402

IUPACmethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CCCC(=O)OC)cc2C1
InChIInChI=1S/C17H24N2O5/c1-3-24-17(22)10-15(20)12-6-7-14-13(9-12)11-19(18-14)8-4-5-16(21)23-2/h11-12H,3-10H2,1-2H3
InChIKeyDLVKDINMQPSJLB-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.46
Rot. Bonds8

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

methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate (PubChem CID 146240402) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate
PubChem CID146240402
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate
SMILESCCOC(=O)CC(=O)C1CCc2nn(CCCC(=O)OC)cc2C1
InChIInChI=1S/C17H24N2O5/c1-3-24-17(22)10-15(20)12-6-7-14-13(9-12)11-19(18-14)8-4-5-16(21)23-2/h11-12H,3-10H2,1-2H3
InChIKeyDLVKDINMQPSJLB-UHFFFAOYSA-N
XLogP1.46
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate (CID 146240402) is methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate is CCOC(=O)CC(=O)C1CCc2nn(CCCC(=O)OC)cc2C1.
What is the InChIKey of methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate?
The InChIKey is DLVKDINMQPSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-24-17(22)10-15(20)12-6-7-14-13(9-12)11-19(18-14)8-4-5-16(21)23-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate?
methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate has a molecular weight of 336.39 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-ethoxy-3-oxopropanoyl)-4,5,6,7-tetrahydroindazol-2-yl]butanoate is sourced from PubChem (CID 146240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).