1,2,4,7-tetrahydroindazol-3-one

C7H8N2O — CID 56616793

IUPAC1,2,4,7-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1CC=CC2
InChIInChI=1S/C7H8N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-2H,3-4H2,(H2,8,9,10)
InChIKeyXDXOXBYIUYPCMK-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.36
Rot. Bonds

About 1,2,4,7-tetrahydroindazol-3-one

1,2,4,7-tetrahydroindazol-3-one (PubChem CID 56616793) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1,2,4,7-tetrahydroindazol-3-one.

Molecular Properties

Compound Name1,2,4,7-tetrahydroindazol-3-one
PubChem CID56616793
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1,2,4,7-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1CC=CC2
InChIInChI=1S/C7H8N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-2H,3-4H2,(H2,8,9,10)
InChIKeyXDXOXBYIUYPCMK-UHFFFAOYSA-N
XLogP0.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,7-tetrahydroindazol-3-one?
The IUPAC name of 1,2,4,7-tetrahydroindazol-3-one (CID 56616793) is 1,2,4,7-tetrahydroindazol-3-one.
What is the SMILES notation for 1,2,4,7-tetrahydroindazol-3-one?
The canonical SMILES for 1,2,4,7-tetrahydroindazol-3-one is O=c1[nH][nH]c2c1CC=CC2.
What is the InChIKey of 1,2,4,7-tetrahydroindazol-3-one?
The InChIKey is XDXOXBYIUYPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-2H,3-4H2,(H2,8,9,10).
What are the key properties of 1,2,4,7-tetrahydroindazol-3-one?
1,2,4,7-tetrahydroindazol-3-one has a molecular weight of 136.15 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,7-tetrahydroindazol-3-one is sourced from PubChem (CID 56616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).