2-phosphorosooxy-1H-pyrazol-2-ium

C3H4N2O2P+ — CID 123713989

IUPAC2-phosphorosooxy-1H-pyrazol-2-ium
SMILESO=PO[n+]1ccc[nH]1
InChIInChI=1S/C3H3N2O2P/c6-8-7-5-3-1-2-4-5/h1-3H/p+1
InChIKeyRIJXWGCTLRADBF-UHFFFAOYSA-O
MW131.05 g/mol
LogP-0.06
Rot. Bonds2

About 2-phosphorosooxy-1H-pyrazol-2-ium

2-phosphorosooxy-1H-pyrazol-2-ium (PubChem CID 123713989) has the molecular formula C3H4N2O2P+ and a molecular weight of 131.05 g/mol. Its IUPAC name is 2-phosphorosooxy-1H-pyrazol-2-ium.

Molecular Properties

Compound Name2-phosphorosooxy-1H-pyrazol-2-ium
PubChem CID123713989
Molecular FormulaC3H4N2O2P+
Molecular Weight131.05 g/mol
Exact Mass131.00
IUPAC Name2-phosphorosooxy-1H-pyrazol-2-ium
SMILESO=PO[n+]1ccc[nH]1
InChIInChI=1S/C3H3N2O2P/c6-8-7-5-3-1-2-4-5/h1-3H/p+1
InChIKeyRIJXWGCTLRADBF-UHFFFAOYSA-O
XLogP-0.06
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.05
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phosphorosooxy-1H-pyrazol-2-ium?
The IUPAC name of 2-phosphorosooxy-1H-pyrazol-2-ium (CID 123713989) is 2-phosphorosooxy-1H-pyrazol-2-ium.
What is the SMILES notation for 2-phosphorosooxy-1H-pyrazol-2-ium?
The canonical SMILES for 2-phosphorosooxy-1H-pyrazol-2-ium is O=PO[n+]1ccc[nH]1.
What is the InChIKey of 2-phosphorosooxy-1H-pyrazol-2-ium?
The InChIKey is RIJXWGCTLRADBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3N2O2P/c6-8-7-5-3-1-2-4-5/h1-3H/p+1.
What are the key properties of 2-phosphorosooxy-1H-pyrazol-2-ium?
2-phosphorosooxy-1H-pyrazol-2-ium has a molecular weight of 131.05 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphorosooxy-1H-pyrazol-2-ium is sourced from PubChem (CID 123713989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).