4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole

C12H9BrF3N3O3 — CID 23139441

IUPAC4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H9BrF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3
InChIKeyCHBOSJSZFLLAOV-UHFFFAOYSA-N
MW380.12 g/mol
LogP3.79
Rot. Bonds3

About 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole

4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 23139441) has the molecular formula C12H9BrF3N3O3 and a molecular weight of 380.12 g/mol. Its IUPAC name is 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID23139441
Molecular FormulaC12H9BrF3N3O3
Molecular Weight380.12 g/mol
Exact Mass378.98
IUPAC Name4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H9BrF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3
InChIKeyCHBOSJSZFLLAOV-UHFFFAOYSA-N
XLogP3.79
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 53.79
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-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 23139441) is 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is COc1ccc([N+](=O)[O-])cc1-c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is CHBOSJSZFLLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3.
What are the key properties of 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 380.12 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23139441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).