4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile

C16H17N3O2 — CID 19895613

IUPAC4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile
SMILESCC(C)(Oc1ccc(C#N)cc1)C(O)Cc1cnccn1
InChIInChI=1S/C16H17N3O2/c1-16(2,15(20)9-13-11-18-7-8-19-13)21-14-5-3-12(10-17)4-6-14/h3-8,11,15,20H,9H2,1-2H3
InChIKeyOSKLGUQHYHOQGV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.11
Rot. Bonds5

About 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile

4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile (PubChem CID 19895613) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile
PubChem CID19895613
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile
SMILESCC(C)(Oc1ccc(C#N)cc1)C(O)Cc1cnccn1
InChIInChI=1S/C16H17N3O2/c1-16(2,15(20)9-13-11-18-7-8-19-13)21-14-5-3-12(10-17)4-6-14/h3-8,11,15,20H,9H2,1-2H3
InChIKeyOSKLGUQHYHOQGV-UHFFFAOYSA-N
XLogP2.11
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1,1,1-trifluoro-3-pyrazin-2-ylpropan-2-ol
CID 44514042
2-ethyl-3-hydroxy-2-methyl-4-pyrazin-2-ylbutanoic acid
CID 70578456
4-(2-pyridin-4-ylpropan-2-yloxy)benzonitrile
CID 117052708
4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
CID 93251377
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
3-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1-pyrazin-2-ylbutan-2-ol
CID 88721392
3-methyl-1-pyrazin-2-yl-2-[4-(trifluoromethoxy)phenyl]butan-2-ol
CID 70511532
4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile
CID 19895592
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 139638987
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
2-methyl-2-phenoxypentan-3-ol
CID 54041367
4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile
CID 117052705

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile?
The IUPAC name of 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile (CID 19895613) is 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile.
What is the SMILES notation for 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile?
The canonical SMILES for 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile is CC(C)(Oc1ccc(C#N)cc1)C(O)Cc1cnccn1.
What is the InChIKey of 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile?
The InChIKey is OSKLGUQHYHOQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,15(20)9-13-11-18-7-8-19-13)21-14-5-3-12(10-17)4-6-14/h3-8,11,15,20H,9H2,1-2H3.
What are the key properties of 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile?
4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile is sourced from PubChem (CID 19895613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).