1,1-dihydroxypyrazolidin-1-ium

C3H9N2O2+ — CID 175113439

IUPAC1,1-dihydroxypyrazolidin-1-ium
SMILESO[N+]1(O)CCCN1
InChIInChI=1S/C3H9N2O2/c6-5(7)3-1-2-4-5/h4,6-7H,1-3H2/q+1
InChIKeyRNQBEAGRIWVIPW-UHFFFAOYSA-N
MW105.12 g/mol
LogP-0.51
Rot. Bonds

About 1,1-dihydroxypyrazolidin-1-ium

1,1-dihydroxypyrazolidin-1-ium (PubChem CID 175113439) has the molecular formula C3H9N2O2+ and a molecular weight of 105.12 g/mol. Its IUPAC name is 1,1-dihydroxypyrazolidin-1-ium.

Molecular Properties

Compound Name1,1-dihydroxypyrazolidin-1-ium
PubChem CID175113439
Molecular FormulaC3H9N2O2+
Molecular Weight105.12 g/mol
Exact Mass105.07
IUPAC Name1,1-dihydroxypyrazolidin-1-ium
SMILESO[N+]1(O)CCCN1
InChIInChI=1S/C3H9N2O2/c6-5(7)3-1-2-4-5/h4,6-7H,1-3H2/q+1
InChIKeyRNQBEAGRIWVIPW-UHFFFAOYSA-N
XLogP-0.51
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypyrazolidin-1-ium?
The IUPAC name of 1,1-dihydroxypyrazolidin-1-ium (CID 175113439) is 1,1-dihydroxypyrazolidin-1-ium.
What is the SMILES notation for 1,1-dihydroxypyrazolidin-1-ium?
The canonical SMILES for 1,1-dihydroxypyrazolidin-1-ium is O[N+]1(O)CCCN1.
What is the InChIKey of 1,1-dihydroxypyrazolidin-1-ium?
The InChIKey is RNQBEAGRIWVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N2O2/c6-5(7)3-1-2-4-5/h4,6-7H,1-3H2/q+1.
What are the key properties of 1,1-dihydroxypyrazolidin-1-ium?
1,1-dihydroxypyrazolidin-1-ium has a molecular weight of 105.12 g/mol, XLogP of -0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypyrazolidin-1-ium is sourced from PubChem (CID 175113439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).