5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C10H5BrF3N3O2 — CID 10520829

IUPAC5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C10H5BrF3N3O2/c11-9-5-8(10(12,13)14)15-16(9)6-1-3-7(4-2-6)17(18)19/h1-5H
InChIKeyPHKUIOUZQWVAJB-UHFFFAOYSA-N
MW336.07 g/mol
LogP3.56
Rot. Bonds2

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

5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10520829) has the molecular formula C10H5BrF3N3O2 and a molecular weight of 336.07 g/mol. Its IUPAC name is 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10520829
Molecular FormulaC10H5BrF3N3O2
Molecular Weight336.07 g/mol
Exact Mass334.95
IUPAC Name5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C10H5BrF3N3O2/c11-9-5-8(10(12,13)14)15-16(9)6-1-3-7(4-2-6)17(18)19/h1-5H
InChIKeyPHKUIOUZQWVAJB-UHFFFAOYSA-N
XLogP3.56
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 10520829) is 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Br)cc1.
What is the InChIKey of 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is PHKUIOUZQWVAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N3O2/c11-9-5-8(10(12,13)14)15-16(9)6-1-3-7(4-2-6)17(18)19/h1-5H.
What are the key properties of 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 336.07 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10520829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).