1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol

C12H13BrN2O2 — CID 659769

IUPAC1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)Cn1cc(Br)cn1
InChIInChI=1S/C12H13BrN2O2/c13-10-6-14-15(7-10)8-11(16)9-17-12-4-2-1-3-5-12/h1-7,11,16H,8-9H2
InChIKeyLIPWGZJZSTUXOT-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol

1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol (PubChem CID 659769) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol
PubChem CID659769
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)Cn1cc(Br)cn1
InChIInChI=1S/C12H13BrN2O2/c13-10-6-14-15(7-10)8-11(16)9-17-12-4-2-1-3-5-12/h1-7,11,16H,8-9H2
InChIKeyLIPWGZJZSTUXOT-UHFFFAOYSA-N
XLogP2.09
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol (CID 659769) is 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol is OC(COc1ccccc1)Cn1cc(Br)cn1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is LIPWGZJZSTUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-10-6-14-15(7-10)8-11(16)9-17-12-4-2-1-3-5-12/h1-7,11,16H,8-9H2.
What are the key properties of 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol?
1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 297.15 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 659769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).