2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide

C12H8BrF3N2O3 — CID 126579437

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide
SMILESO=C(Br)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8BrF3N2O3/c13-11(19)7-2-1-3-9(12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2
InChIKeyGVEFZELAZFYTAN-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.25
Rot. Bonds4

About 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide (PubChem CID 126579437) has the molecular formula C12H8BrF3N2O3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide
PubChem CID126579437
Molecular FormulaC12H8BrF3N2O3
Molecular Weight365.11 g/mol
Exact Mass363.97
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide
SMILESO=C(Br)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8BrF3N2O3/c13-11(19)7-2-1-3-9(12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2
InChIKeyGVEFZELAZFYTAN-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide (CID 126579437) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide is O=C(Br)c1cccc(C(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide?
The InChIKey is GVEFZELAZFYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O3/c13-11(19)7-2-1-3-9(12(14,15)16)8(7)6-21-10-4-5-18(20)17-10/h1-5,20H,6H2.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide has a molecular weight of 365.11 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoyl bromide is sourced from PubChem (CID 126579437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).