4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile

C18H21N5O2 — CID 93251377

IUPAC4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H21N5O2/c19-11-15-1-3-17(4-2-15)25-14-16(24)13-22-7-9-23(10-8-22)18-12-20-5-6-21-18/h1-6,12,16,24H,7-10,13-14H2/t16-/m0/s1
InChIKeyOYLFVLPDFACCTE-INIZCTEOSA-N
MW339.40 g/mol
LogP0.91
Rot. Bonds6

About 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile (PubChem CID 93251377) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
PubChem CID93251377
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H21N5O2/c19-11-15-1-3-17(4-2-15)25-14-16(24)13-22-7-9-23(10-8-22)18-12-20-5-6-21-18/h1-6,12,16,24H,7-10,13-14H2/t16-/m0/s1
InChIKeyOYLFVLPDFACCTE-INIZCTEOSA-N
XLogP0.91
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethylphenoxy)-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol
CID 110891465
1-piperidin-1-yl-3-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45183300
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
N-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 55680044
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile (CID 93251377) is 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)CN2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is OYLFVLPDFACCTE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-11-15-1-3-17(4-2-15)25-14-16(24)13-22-7-9-23(10-8-22)18-12-20-5-6-21-18/h1-6,12,16,24H,7-10,13-14H2/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 93251377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).