4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole

C16H21BrN2O2 — CID 170648527

IUPAC4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole
SMILESC[C@H](CO[C@@H](C)COCc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C16H21BrN2O2/c1-13(19-9-16(17)8-18-19)10-21-14(2)11-20-12-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyYBJXAALNSOTJIX-KGLIPLIRSA-N
MW353.26 g/mol
LogP3.83
Rot. Bonds8

About 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole

4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole (PubChem CID 170648527) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole
PubChem CID170648527
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole
SMILESC[C@H](CO[C@@H](C)COCc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C16H21BrN2O2/c1-13(19-9-16(17)8-18-19)10-21-14(2)11-20-12-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyYBJXAALNSOTJIX-KGLIPLIRSA-N
XLogP3.83
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89311949
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(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole?
The IUPAC name of 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole (CID 170648527) is 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole?
The canonical SMILES for 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole is C[C@H](CO[C@@H](C)COCc1ccccc1)n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole?
The InChIKey is YBJXAALNSOTJIX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-13(19-9-16(17)8-18-19)10-21-14(2)11-20-12-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole?
4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole has a molecular weight of 353.26 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole is sourced from PubChem (CID 170648527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).