(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

C16H21N3O2 — CID 95128072

IUPAC(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1-n1cccn1)CN1CCCC1
InChIInChI=1S/C16H21N3O2/c20-14(12-18-9-3-4-10-18)13-21-16-7-2-1-6-15(16)19-11-5-8-17-19/h1-2,5-8,11,14,20H,3-4,9-10,12-13H2/t14-/m0/s1
InChIKeyALTHMEAMQVOEJM-AWEZNQCLSA-N
MW287.36 g/mol
LogP1.71
Rot. Bonds6

About (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 95128072) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID95128072
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1-n1cccn1)CN1CCCC1
InChIInChI=1S/C16H21N3O2/c20-14(12-18-9-3-4-10-18)13-21-16-7-2-1-6-15(16)19-11-5-8-17-19/h1-2,5-8,11,14,20H,3-4,9-10,12-13H2/t14-/m0/s1
InChIKeyALTHMEAMQVOEJM-AWEZNQCLSA-N
XLogP1.71
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol (CID 95128072) is (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol is O[C@H](COc1ccccc1-n1cccn1)CN1CCCC1.
What is the InChIKey of (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is ALTHMEAMQVOEJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-14(12-18-9-3-4-10-18)13-21-16-7-2-1-6-15(16)19-11-5-8-17-19/h1-2,5-8,11,14,20H,3-4,9-10,12-13H2/t14-/m0/s1.
What are the key properties of (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
(2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 287.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-pyrazol-1-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 95128072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).