4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one

C7H9N3O4 — CID 137407961

IUPAC4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one
SMILESO=c1[nH]n(C2CCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c11-7-6(10(12)13)3-9(8-7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,8,11)
InChIKeyUIIZJPJHCXRUEI-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.05
Rot. Bonds2

About 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one

4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one (PubChem CID 137407961) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one
PubChem CID137407961
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one
SMILESO=c1[nH]n(C2CCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c11-7-6(10(12)13)3-9(8-7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,8,11)
InChIKeyUIIZJPJHCXRUEI-UHFFFAOYSA-N
XLogP0.05
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
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 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one?
The IUPAC name of 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one (CID 137407961) is 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one is O=c1[nH]n(C2CCOC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one?
The InChIKey is UIIZJPJHCXRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c11-7-6(10(12)13)3-9(8-7)5-1-2-14-4-5/h3,5H,1-2,4H2,(H,8,11).
What are the key properties of 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one?
4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one has a molecular weight of 199.17 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(oxolan-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 137407961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).