5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole

C8H10ClN3O3 — CID 145427763

IUPAC5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1cc(Cl)n(CC2CCOC2)n1
InChIInChI=1S/C8H10ClN3O3/c9-7-3-8(12(13)14)10-11(7)4-6-1-2-15-5-6/h3,6H,1-2,4-5H2
InChIKeyMLNDDUSRLUVMIS-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.48
Rot. Bonds3

About 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole

5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole (PubChem CID 145427763) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole
PubChem CID145427763
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1cc(Cl)n(CC2CCOC2)n1
InChIInChI=1S/C8H10ClN3O3/c9-7-3-8(12(13)14)10-11(7)4-6-1-2-15-5-6/h3,6H,1-2,4-5H2
InChIKeyMLNDDUSRLUVMIS-UHFFFAOYSA-N
XLogP1.48
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.48
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-3-nitro-1-(oxolan-3-ylmethyl)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-3-nitro-1-(oxolan-3-ylmethyl)pyrazole?
The IUPAC name of 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole (CID 145427763) is 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole.
What is the SMILES notation for 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole?
The canonical SMILES for 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole is O=[N+]([O-])c1cc(Cl)n(CC2CCOC2)n1.
What is the InChIKey of 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole?
The InChIKey is MLNDDUSRLUVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c9-7-3-8(12(13)14)10-11(7)4-6-1-2-15-5-6/h3,6H,1-2,4-5H2.
What are the key properties of 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole?
5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole has a molecular weight of 231.64 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole is sourced from PubChem (CID 145427763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).