3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole

C10H7BrFN3O2 — CID 157037435

IUPAC3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C10H7BrFN3O2/c1-14-5-9(15(16)17)10(13-14)7-4-6(12)2-3-8(7)11/h2-5H,1H3
InChIKeyXEZYKZIQLYJOAX-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.90
Rot. Bonds2

About 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole

3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole (PubChem CID 157037435) has the molecular formula C10H7BrFN3O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
PubChem CID157037435
Molecular FormulaC10H7BrFN3O2
Molecular Weight300.09 g/mol
Exact Mass298.97
IUPAC Name3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C10H7BrFN3O2/c1-14-5-9(15(16)17)10(13-14)7-4-6(12)2-3-8(7)11/h2-5H,1H3
InChIKeyXEZYKZIQLYJOAX-UHFFFAOYSA-N
XLogP2.90
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole 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 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole (CID 157037435) is 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole is Cn1cc([N+](=O)[O-])c(-c2cc(F)ccc2Br)n1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole?
The InChIKey is XEZYKZIQLYJOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2/c1-14-5-9(15(16)17)10(13-14)7-4-6(12)2-3-8(7)11/h2-5H,1H3.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole?
3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole has a molecular weight of 300.09 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 157037435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).