[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid

C11H9BBrF3N2O3 — CID 168987274

IUPAC[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid
SMILESCOc1cc(-n2cc(C(F)(F)F)cn2)c(B(O)O)cc1Br
InChIInChI=1S/C11H9BBrF3N2O3/c1-21-10-3-9(7(12(19)20)2-8(10)13)18-5-6(4-17-18)11(14,15)16/h2-5,19-20H,1H3
InChIKeyOBXPXXYLYXVYCM-UHFFFAOYSA-N
MW364.91 g/mol
LogP1.34
Rot. Bonds3

About [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid

[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid (PubChem CID 168987274) has the molecular formula C11H9BBrF3N2O3 and a molecular weight of 364.91 g/mol. Its IUPAC name is [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid
PubChem CID168987274
Molecular FormulaC11H9BBrF3N2O3
Molecular Weight364.91 g/mol
Exact Mass363.98
IUPAC Name[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid
SMILESCOc1cc(-n2cc(C(F)(F)F)cn2)c(B(O)O)cc1Br
InChIInChI=1S/C11H9BBrF3N2O3/c1-21-10-3-9(7(12(19)20)2-8(10)13)18-5-6(4-17-18)11(14,15)16/h2-5,19-20H,1H3
InChIKeyOBXPXXYLYXVYCM-UHFFFAOYSA-N
XLogP1.34
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid?
The IUPAC name of [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid (CID 168987274) is [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid.
What is the SMILES notation for [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid?
The canonical SMILES for [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid is COc1cc(-n2cc(C(F)(F)F)cn2)c(B(O)O)cc1Br.
What is the InChIKey of [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid?
The InChIKey is OBXPXXYLYXVYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BBrF3N2O3/c1-21-10-3-9(7(12(19)20)2-8(10)13)18-5-6(4-17-18)11(14,15)16/h2-5,19-20H,1H3.
What are the key properties of [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid?
[5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid has a molecular weight of 364.91 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid is sourced from PubChem (CID 168987274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).