4-tritiopyrazol-3-one

C3H2N2O — CID 22792290

IUPAC4-tritiopyrazol-3-one
SMILES[3H]C1=CN=NC1=O
InChIInChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H/i1T
InChIKeyJEXVQSWXXUJEMA-CNRUNOGKSA-N
MW84.07 g/mol
LogP0.49
Rot. Bonds

About 4-tritiopyrazol-3-one

4-tritiopyrazol-3-one (PubChem CID 22792290) has the molecular formula C3H2N2O and a molecular weight of 84.07 g/mol. Its IUPAC name is 4-tritiopyrazol-3-one.

Molecular Properties

Compound Name4-tritiopyrazol-3-one
PubChem CID22792290
Molecular FormulaC3H2N2O
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Name4-tritiopyrazol-3-one
SMILES[3H]C1=CN=NC1=O
InChIInChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H/i1T
InChIKeyJEXVQSWXXUJEMA-CNRUNOGKSA-N
XLogP0.49
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tritiopyrazol-3-one?
The IUPAC name of 4-tritiopyrazol-3-one (CID 22792290) is 4-tritiopyrazol-3-one.
What is the SMILES notation for 4-tritiopyrazol-3-one?
The canonical SMILES for 4-tritiopyrazol-3-one is [3H]C1=CN=NC1=O.
What is the InChIKey of 4-tritiopyrazol-3-one?
The InChIKey is JEXVQSWXXUJEMA-CNRUNOGKSA-N. The full InChI is InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H/i1T.
What are the key properties of 4-tritiopyrazol-3-one?
4-tritiopyrazol-3-one has a molecular weight of 84.07 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritiopyrazol-3-one is sourced from PubChem (CID 22792290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).