ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate

C10H14N2O3 — CID 129009642

IUPACethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C10H14N2O3/c1-2-15-10(14)6-3-4-8-7(5-6)9(13)12-11-8/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyWESIOPFYENBFOH-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.37
Rot. Bonds2

About ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate

ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate (PubChem CID 129009642) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate
PubChem CID129009642
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C10H14N2O3/c1-2-15-10(14)6-3-4-8-7(5-6)9(13)12-11-8/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyWESIOPFYENBFOH-UHFFFAOYSA-N
XLogP0.37
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate (CID 129009642) is ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate is CCOC(=O)C1CCc2[nH][nH]c(=O)c2C1.
What is the InChIKey of ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate?
The InChIKey is WESIOPFYENBFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-15-10(14)6-3-4-8-7(5-6)9(13)12-11-8/h6H,2-5H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate?
ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate is sourced from PubChem (CID 129009642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).