4-nitro-1-(oxan-4-yl)pyrazole

C8H11N3O3 — CID 59186296

IUPAC4-nitro-1-(oxan-4-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOCC2)c1
InChIInChI=1S/C8H11N3O3/c12-11(13)8-5-9-10(6-8)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeyWNGOPKGWJNIWCU-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.14
Rot. Bonds2

About 4-nitro-1-(oxan-4-yl)pyrazole

4-nitro-1-(oxan-4-yl)pyrazole (PubChem CID 59186296) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-nitro-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(oxan-4-yl)pyrazole
PubChem CID59186296
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-nitro-1-(oxan-4-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOCC2)c1
InChIInChI=1S/C8H11N3O3/c12-11(13)8-5-9-10(6-8)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeyWNGOPKGWJNIWCU-UHFFFAOYSA-N
XLogP1.14
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.14
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-(oxan-4-yl)pyrazole?
The IUPAC name of 4-nitro-1-(oxan-4-yl)pyrazole (CID 59186296) is 4-nitro-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-nitro-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-nitro-1-(oxan-4-yl)pyrazole is O=[N+]([O-])c1cnn(C2CCOCC2)c1.
What is the InChIKey of 4-nitro-1-(oxan-4-yl)pyrazole?
The InChIKey is WNGOPKGWJNIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-11(13)8-5-9-10(6-8)7-1-3-14-4-2-7/h5-7H,1-4H2.
What are the key properties of 4-nitro-1-(oxan-4-yl)pyrazole?
4-nitro-1-(oxan-4-yl)pyrazole has a molecular weight of 197.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 59186296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).