ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate

C10H12N2O3 — CID 146597684

IUPACethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(=O)C2
InChIInChI=1S/C10H12N2O3/c1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9/h2-5H2,1H3,(H,11,12)
InChIKeyXOPSGHAOAVAALD-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.64
Rot. Bonds2

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

ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate (PubChem CID 146597684) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate
PubChem CID146597684
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Nameethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(=O)C2
InChIInChI=1S/C10H12N2O3/c1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9/h2-5H2,1H3,(H,11,12)
InChIKeyXOPSGHAOAVAALD-UHFFFAOYSA-N
XLogP0.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate (CID 146597684) is ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CCC(=O)C2.
What is the InChIKey of ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate?
The InChIKey is XOPSGHAOAVAALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-15-10(14)9-7-4-3-6(13)5-8(7)11-12-9/h2-5H2,1H3,(H,11,12).
What are the key properties of ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate?
ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate has a molecular weight of 208.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1,4,5,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 146597684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).