[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate

C17H13BrN2O2 — CID 71311107

IUPAC[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C17H13BrN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyMAZRWWSCOAKFFZ-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.23
Rot. Bonds3

About [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate

[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate (PubChem CID 71311107) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate
PubChem CID71311107
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C17H13BrN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyMAZRWWSCOAKFFZ-UHFFFAOYSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The IUPAC name of [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate (CID 71311107) is [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(Br)cc1-c1ccnn1-c1ccccc1.
What is the InChIKey of [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The InChIKey is MAZRWWSCOAKFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
[4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate has a molecular weight of 357.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-phenylpyrazol-3-yl)phenyl] acetate is sourced from PubChem (CID 71311107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).