ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate

C12H18N2O3 — CID 91263749

IUPACethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
SMILESCC.CCOC(=O)c1[nH]nc2c1CCCC2=O
InChIInChI=1S/C10H12N2O3.C2H6/c1-2-15-10(14)9-6-4-3-5-7(13)8(6)11-12-9;1-2/h2-5H2,1H3,(H,11,12);1-2H3
InChIKeyHLQUXGXABYBACV-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.13
Rot. Bonds2

About ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate

ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate (PubChem CID 91263749) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
PubChem CID91263749
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
SMILESCC.CCOC(=O)c1[nH]nc2c1CCCC2=O
InChIInChI=1S/C10H12N2O3.C2H6/c1-2-15-10(14)9-6-4-3-5-7(13)8(6)11-12-9;1-2/h2-5H2,1H3,(H,11,12);1-2H3
InChIKeyHLQUXGXABYBACV-UHFFFAOYSA-N
XLogP2.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate (CID 91263749) is ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate is CC.CCOC(=O)c1[nH]nc2c1CCCC2=O.
What is the InChIKey of ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate?
The InChIKey is HLQUXGXABYBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C2H6/c1-2-15-10(14)9-6-4-3-5-7(13)8(6)11-12-9;1-2/h2-5H2,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate?
ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 91263749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).