(3-oxopyrazol-4-yl)phosphonic acid

C3H3N2O4P — CID 70569137

IUPAC(3-oxopyrazol-4-yl)phosphonic acid
SMILESO=C1N=NC=C1P(=O)(O)O
InChIInChI=1S/C3H3N2O4P/c6-3-2(1-4-5-3)10(7,8)9/h1H,(H2,7,8,9)
InChIKeyZCRWCILTXKMTQZ-UHFFFAOYSA-N
MW162.04 g/mol
LogP-0.00
Rot. Bonds1

About (3-oxopyrazol-4-yl)phosphonic acid

(3-oxopyrazol-4-yl)phosphonic acid (PubChem CID 70569137) has the molecular formula C3H3N2O4P and a molecular weight of 162.04 g/mol. Its IUPAC name is (3-oxopyrazol-4-yl)phosphonic acid.

Molecular Properties

Compound Name(3-oxopyrazol-4-yl)phosphonic acid
PubChem CID70569137
Molecular FormulaC3H3N2O4P
Molecular Weight162.04 g/mol
Exact Mass161.98
IUPAC Name(3-oxopyrazol-4-yl)phosphonic acid
SMILESO=C1N=NC=C1P(=O)(O)O
InChIInChI=1S/C3H3N2O4P/c6-3-2(1-4-5-3)10(7,8)9/h1H,(H2,7,8,9)
InChIKeyZCRWCILTXKMTQZ-UHFFFAOYSA-N
XLogP-0.00
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.04
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxopyrazol-4-yl)phosphonic acid?
The IUPAC name of (3-oxopyrazol-4-yl)phosphonic acid (CID 70569137) is (3-oxopyrazol-4-yl)phosphonic acid.
What is the SMILES notation for (3-oxopyrazol-4-yl)phosphonic acid?
The canonical SMILES for (3-oxopyrazol-4-yl)phosphonic acid is O=C1N=NC=C1P(=O)(O)O.
What is the InChIKey of (3-oxopyrazol-4-yl)phosphonic acid?
The InChIKey is ZCRWCILTXKMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N2O4P/c6-3-2(1-4-5-3)10(7,8)9/h1H,(H2,7,8,9).
What are the key properties of (3-oxopyrazol-4-yl)phosphonic acid?
(3-oxopyrazol-4-yl)phosphonic acid has a molecular weight of 162.04 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopyrazol-4-yl)phosphonic acid is sourced from PubChem (CID 70569137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).