3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid

C8H10N2O3 — CID 12564745

IUPAC3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c([nH][nH]c2=O)C1
InChIInChI=1S/C8H10N2O3/c11-7-5-2-1-4(8(12)13)3-6(5)9-10-7/h4H,1-3H2,(H,12,13)(H2,9,10,11)
InChIKeyHWXHVKLKSWWVTJ-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.11
Rot. Bonds1

About 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid

3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid (PubChem CID 12564745) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid
PubChem CID12564745
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c([nH][nH]c2=O)C1
InChIInChI=1S/C8H10N2O3/c11-7-5-2-1-4(8(12)13)3-6(5)9-10-7/h4H,1-3H2,(H,12,13)(H2,9,10,11)
InChIKeyHWXHVKLKSWWVTJ-UHFFFAOYSA-N
XLogP-0.11
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid?
The IUPAC name of 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid (CID 12564745) is 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid.
What is the SMILES notation for 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid?
The canonical SMILES for 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid is O=C(O)C1CCc2c([nH][nH]c2=O)C1.
What is the InChIKey of 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid?
The InChIKey is HWXHVKLKSWWVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-7-5-2-1-4(8(12)13)3-6(5)9-10-7/h4H,1-3H2,(H,12,13)(H2,9,10,11).
What are the key properties of 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid?
3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2,4,5,6,7-hexahydroindazole-6-carboxylic acid is sourced from PubChem (CID 12564745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).