4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile

C17H22N4O2 — CID 100844307

IUPAC4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
SMILESC[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C17H22N4O2/c1-13(14(2)21-9-3-8-20-21)19-11-16(22)12-23-17-6-4-15(10-18)5-7-17/h3-9,13-14,16,19,22H,11-12H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyHLMJRHHCGBOFDG-SQWLQELKSA-N
MW314.39 g/mol
LogP1.73
Rot. Bonds8

About 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile (PubChem CID 100844307) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
PubChem CID100844307
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
SMILESC[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C17H22N4O2/c1-13(14(2)21-9-3-8-20-21)19-11-16(22)12-23-17-6-4-15(10-18)5-7-17/h3-9,13-14,16,19,22H,11-12H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyHLMJRHHCGBOFDG-SQWLQELKSA-N
XLogP1.73
TPSA83.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile with MolForge

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Related Compounds

4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile
CID 79778561
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703
(2R)-1-(4-fluorophenoxy)-3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propan-2-ol
CID 100844467
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile (CID 100844307) is 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile is C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@@H](C)n1cccn1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile?
The InChIKey is HLMJRHHCGBOFDG-SQWLQELKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13(14(2)21-9-3-8-20-21)19-11-16(22)12-23-17-6-4-15(10-18)5-7-17/h3-9,13-14,16,19,22H,11-12H2,1-2H3/t13-,14+,16+/m0/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile is sourced from PubChem (CID 100844307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).