pyrazolidin-1-ium-3-one

C3H7N2O+ — CID 4317968

IUPACpyrazolidin-1-ium-3-one
SMILESO=C1CC[NH2+]N1
InChIInChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)/p+1
InChIKeyNDGRWYRVNANFNB-UHFFFAOYSA-O
MW87.10 g/mol
LogP-2.02
Rot. Bonds

About pyrazolidin-1-ium-3-one

pyrazolidin-1-ium-3-one (PubChem CID 4317968) has the molecular formula C3H7N2O+ and a molecular weight of 87.10 g/mol. Its IUPAC name is pyrazolidin-1-ium-3-one.

Molecular Properties

Compound Namepyrazolidin-1-ium-3-one
PubChem CID4317968
Molecular FormulaC3H7N2O+
Molecular Weight87.10 g/mol
Exact Mass87.06
IUPAC Namepyrazolidin-1-ium-3-one
SMILESO=C1CC[NH2+]N1
InChIInChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)/p+1
InChIKeyNDGRWYRVNANFNB-UHFFFAOYSA-O
XLogP-2.02
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.10
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrazolidin-1-ium-3-one?
The IUPAC name of pyrazolidin-1-ium-3-one (CID 4317968) is pyrazolidin-1-ium-3-one.
What is the SMILES notation for pyrazolidin-1-ium-3-one?
The canonical SMILES for pyrazolidin-1-ium-3-one is O=C1CC[NH2+]N1.
What is the InChIKey of pyrazolidin-1-ium-3-one?
The InChIKey is NDGRWYRVNANFNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)/p+1.
What are the key properties of pyrazolidin-1-ium-3-one?
pyrazolidin-1-ium-3-one has a molecular weight of 87.10 g/mol, XLogP of -2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazolidin-1-ium-3-one is sourced from PubChem (CID 4317968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).