(3-oxopyrazolidin-1-yl) dihydrogen phosphate

C3H7N2O5P — CID 57270957

IUPAC(3-oxopyrazolidin-1-yl) dihydrogen phosphate
SMILESO=C1CCN(OP(=O)(O)O)N1
InChIInChI=1S/C3H7N2O5P/c6-3-1-2-5(4-3)10-11(7,8)9/h1-2H2,(H,4,6)(H2,7,8,9)
InChIKeyOHYLITMNDHHIEF-UHFFFAOYSA-N
MW182.07 g/mol
LogP-1.25
Rot. Bonds2

About (3-oxopyrazolidin-1-yl) dihydrogen phosphate

(3-oxopyrazolidin-1-yl) dihydrogen phosphate (PubChem CID 57270957) has the molecular formula C3H7N2O5P and a molecular weight of 182.07 g/mol. Its IUPAC name is (3-oxopyrazolidin-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-oxopyrazolidin-1-yl) dihydrogen phosphate
PubChem CID57270957
Molecular FormulaC3H7N2O5P
Molecular Weight182.07 g/mol
Exact Mass182.01
IUPAC Name(3-oxopyrazolidin-1-yl) dihydrogen phosphate
SMILESO=C1CCN(OP(=O)(O)O)N1
InChIInChI=1S/C3H7N2O5P/c6-3-1-2-5(4-3)10-11(7,8)9/h1-2H2,(H,4,6)(H2,7,8,9)
InChIKeyOHYLITMNDHHIEF-UHFFFAOYSA-N
XLogP-1.25
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.07
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxopyrazolidin-1-yl) dihydrogen phosphate?
The IUPAC name of (3-oxopyrazolidin-1-yl) dihydrogen phosphate (CID 57270957) is (3-oxopyrazolidin-1-yl) dihydrogen phosphate.
What is the SMILES notation for (3-oxopyrazolidin-1-yl) dihydrogen phosphate?
The canonical SMILES for (3-oxopyrazolidin-1-yl) dihydrogen phosphate is O=C1CCN(OP(=O)(O)O)N1.
What is the InChIKey of (3-oxopyrazolidin-1-yl) dihydrogen phosphate?
The InChIKey is OHYLITMNDHHIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N2O5P/c6-3-1-2-5(4-3)10-11(7,8)9/h1-2H2,(H,4,6)(H2,7,8,9).
What are the key properties of (3-oxopyrazolidin-1-yl) dihydrogen phosphate?
(3-oxopyrazolidin-1-yl) dihydrogen phosphate has a molecular weight of 182.07 g/mol, XLogP of -1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopyrazolidin-1-yl) dihydrogen phosphate is sourced from PubChem (CID 57270957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).