2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one

C5H7N3O4 — CID 83816429

IUPAC2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one
SMILESO=c1c([N+](=O)[O-])c[nH]n1CCO
InChIInChI=1S/C5H7N3O4/c9-2-1-7-5(10)4(3-6-7)8(11)12/h3,6,9H,1-2H2
InChIKeyXJEOXSDYBHDVAF-UHFFFAOYSA-N
MW173.13 g/mol
LogP-0.92
Rot. Bonds3

About 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one

2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one (PubChem CID 83816429) has the molecular formula C5H7N3O4 and a molecular weight of 173.13 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one
PubChem CID83816429
Molecular FormulaC5H7N3O4
Molecular Weight173.13 g/mol
Exact Mass173.04
IUPAC Name2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one
SMILESO=c1c([N+](=O)[O-])c[nH]n1CCO
InChIInChI=1S/C5H7N3O4/c9-2-1-7-5(10)4(3-6-7)8(11)12/h3,6,9H,1-2H2
InChIKeyXJEOXSDYBHDVAF-UHFFFAOYSA-N
XLogP-0.92
TPSA101.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one (CID 83816429) is 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one is O=c1c([N+](=O)[O-])c[nH]n1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one?
The InChIKey is XJEOXSDYBHDVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4/c9-2-1-7-5(10)4(3-6-7)8(11)12/h3,6,9H,1-2H2.
What are the key properties of 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one?
2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one has a molecular weight of 173.13 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one is sourced from PubChem (CID 83816429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).