4-nitro-1-(oxolan-3-yl)pyrazole

C7H9N3O3 — CID 86679660

IUPAC4-nitro-1-(oxolan-3-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOC2)c1
InChIInChI=1S/C7H9N3O3/c11-10(12)7-3-8-9(4-7)6-1-2-13-5-6/h3-4,6H,1-2,5H2
InChIKeyMVJNLXWEKHTMPZ-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.75
Rot. Bonds2

About 4-nitro-1-(oxolan-3-yl)pyrazole

4-nitro-1-(oxolan-3-yl)pyrazole (PubChem CID 86679660) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 4-nitro-1-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(oxolan-3-yl)pyrazole
PubChem CID86679660
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name4-nitro-1-(oxolan-3-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOC2)c1
InChIInChI=1S/C7H9N3O3/c11-10(12)7-3-8-9(4-7)6-1-2-13-5-6/h3-4,6H,1-2,5H2
InChIKeyMVJNLXWEKHTMPZ-UHFFFAOYSA-N
XLogP0.75
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
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-1-(oxolan-3-yl)pyrazole?
The IUPAC name of 4-nitro-1-(oxolan-3-yl)pyrazole (CID 86679660) is 4-nitro-1-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 4-nitro-1-(oxolan-3-yl)pyrazole?
The canonical SMILES for 4-nitro-1-(oxolan-3-yl)pyrazole is O=[N+]([O-])c1cnn(C2CCOC2)c1.
What is the InChIKey of 4-nitro-1-(oxolan-3-yl)pyrazole?
The InChIKey is MVJNLXWEKHTMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-10(12)7-3-8-9(4-7)6-1-2-13-5-6/h3-4,6H,1-2,5H2.
What are the key properties of 4-nitro-1-(oxolan-3-yl)pyrazole?
4-nitro-1-(oxolan-3-yl)pyrazole has a molecular weight of 183.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 86679660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).