1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone

C11H9BrN2O2 — CID 58188403

IUPAC1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C11H9BrN2O2/c1-6(15)9-11(16)10(14-13-9)7-2-4-8(12)5-3-7/h2-5,16H,1H3,(H,13,14)
InChIKeyQLRDTEBWMZLMSX-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.75
Rot. Bonds2

About 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone

1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone (PubChem CID 58188403) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone
PubChem CID58188403
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C11H9BrN2O2/c1-6(15)9-11(16)10(14-13-9)7-2-4-8(12)5-3-7/h2-5,16H,1H3,(H,13,14)
InChIKeyQLRDTEBWMZLMSX-UHFFFAOYSA-N
XLogP2.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone (CID 58188403) is 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone is CC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1O.
What is the InChIKey of 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone?
The InChIKey is QLRDTEBWMZLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-6(15)9-11(16)10(14-13-9)7-2-4-8(12)5-3-7/h2-5,16H,1H3,(H,13,14).
What are the key properties of 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone?
1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone has a molecular weight of 281.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 58188403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).