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

C12H8BrF4N3O3 — CID 15278577

IUPAC4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-8(23-2)7(20(21)22)4-6(5)14/h3-4H,1-2H3
InChIKeyLBIPGMRQNDOYAD-UHFFFAOYSA-N
MW398.11 g/mol
LogP3.92
Rot. Bonds3

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

4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 15278577) has the molecular formula C12H8BrF4N3O3 and a molecular weight of 398.11 g/mol. Its IUPAC name is 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID15278577
Molecular FormulaC12H8BrF4N3O3
Molecular Weight398.11 g/mol
Exact Mass396.97
IUPAC Name4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-8(23-2)7(20(21)22)4-6(5)14/h3-4H,1-2H3
InChIKeyLBIPGMRQNDOYAD-UHFFFAOYSA-N
XLogP3.92
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.11
LogP ≤ 53.92
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-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 15278577) is 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is LBIPGMRQNDOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-8(23-2)7(20(21)22)4-6(5)14/h3-4H,1-2H3.
What are the key properties of 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 398.11 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15278577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).