(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C13H11BrFN3O4 — CID 55341041

IUPAC(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2ccc(Br)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O4/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)22-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3
InChIKeyXCIDAQOVDAZVDD-UHFFFAOYSA-N
MW372.15 g/mol
LogP2.92
Rot. Bonds4

About (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 55341041) has the molecular formula C13H11BrFN3O4 and a molecular weight of 372.15 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID55341041
Molecular FormulaC13H11BrFN3O4
Molecular Weight372.15 g/mol
Exact Mass370.99
IUPAC Name(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2ccc(Br)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O4/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)22-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3
InChIKeyXCIDAQOVDAZVDD-UHFFFAOYSA-N
XLogP2.92
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(4-Bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 2110670
2-(4-Bromophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2418504
1-[2-(3-Bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 2089510
2-(4-Fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
2-(2-Fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869286
1-[2-(2-Fluorophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 16390262
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 18119591
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 18119975
5-(2-Bromo-4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 43554095
(5-Fluoro-2-nitrophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 60381911
5-(4-Bromo-3-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 64201885
5-(2-Bromo-4-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011407

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 55341041) is (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)Oc2ccc(Br)cc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is XCIDAQOVDAZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O4/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)22-11-4-3-9(14)5-10(11)15/h3-5H,6H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 372.15 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 55341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).