4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile

C17H22N4O2 — CID 95329703

IUPAC4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
SMILESCc1cnn(C[C@@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4O2/c1-13-8-20-21(10-13)11-14(2)19-9-16(22)12-23-17-5-3-15(7-18)4-6-17/h3-6,8,10,14,16,19,22H,9,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyVZTCECHRKCNKLD-GDBMZVCRSA-N
MW314.39 g/mol
LogP1.48
Rot. Bonds8

About 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile (PubChem CID 95329703) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
PubChem CID95329703
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
SMILESCc1cnn(C[C@@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4O2/c1-13-8-20-21(10-13)11-14(2)19-9-16(22)12-23-17-5-3-15(7-18)4-6-17/h3-6,8,10,14,16,19,22H,9,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyVZTCECHRKCNKLD-GDBMZVCRSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile with MolForge

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol
CID 95311202
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
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-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 95609524
1-(4-aminophenoxy)-3-(4-methylpyrazol-1-yl)propan-2-ol
CID 62266674
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile
CID 95295576
(2R)-1-(4-fluorophenoxy)-3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propan-2-ol
CID 100844467

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile (CID 95329703) is 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile is Cc1cnn(C[C@@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile?
The InChIKey is VZTCECHRKCNKLD-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-8-20-21(10-13)11-14(2)19-9-16(22)12-23-17-5-3-15(7-18)4-6-17/h3-6,8,10,14,16,19,22H,9,11-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.48, 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-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile is sourced from PubChem (CID 95329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).