2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone

C13H13BrN2O — CID 164851447

IUPAC2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
SMILESC[C@H](c1ccccc1)n1nccc1C(=O)CBr
InChIInChI=1S/C13H13BrN2O/c1-10(11-5-3-2-4-6-11)16-12(7-8-15-16)13(17)9-14/h2-8,10H,9H2,1H3/t10-/m1/s1
InChIKeyGEVXTVUHPONASX-SNVBAGLBSA-N
MW293.16 g/mol
LogP3.07
Rot. Bonds4

About 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone

2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone (PubChem CID 164851447) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
PubChem CID164851447
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
SMILESC[C@H](c1ccccc1)n1nccc1C(=O)CBr
InChIInChI=1S/C13H13BrN2O/c1-10(11-5-3-2-4-6-11)16-12(7-8-15-16)13(17)9-14/h2-8,10H,9H2,1H3/t10-/m1/s1
InChIKeyGEVXTVUHPONASX-SNVBAGLBSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone (CID 164851447) is 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone is C[C@H](c1ccccc1)n1nccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone?
The InChIKey is GEVXTVUHPONASX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-10(11-5-3-2-4-6-11)16-12(7-8-15-16)13(17)9-14/h2-8,10H,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone?
2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone has a molecular weight of 293.16 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 164851447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).