5-chloro-4-nitro-1-(oxan-2-yl)pyrazole

C8H10ClN3O3 — CID 90010622

IUPAC5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCCCO2)c1Cl
InChIInChI=1S/C8H10ClN3O3/c9-8-6(12(13)14)5-10-11(8)7-3-1-2-4-15-7/h5,7H,1-4H2
InChIKeyIHIPRXBNVMNOFO-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.14
Rot. Bonds2

About 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole

5-chloro-4-nitro-1-(oxan-2-yl)pyrazole (PubChem CID 90010622) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
PubChem CID90010622
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1cnn(C2CCCCO2)c1Cl
InChIInChI=1S/C8H10ClN3O3/c9-8-6(12(13)14)5-10-11(8)7-3-1-2-4-15-7/h5,7H,1-4H2
InChIKeyIHIPRXBNVMNOFO-UHFFFAOYSA-N
XLogP2.14
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.14
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'}

Analyze 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole (CID 90010622) is 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole is O=[N+]([O-])c1cnn(C2CCCCO2)c1Cl.
What is the InChIKey of 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole?
The InChIKey is IHIPRXBNVMNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c9-8-6(12(13)14)5-10-11(8)7-3-1-2-4-15-7/h5,7H,1-4H2.
What are the key properties of 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole?
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole has a molecular weight of 231.64 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 90010622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).