4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile

C19H24N4O2 — CID 97069128

IUPAC4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
SMILESCc1cc([C@@H]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)C2)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-14-9-19(22-21-14)16-3-2-8-23(11-16)12-17(24)13-25-18-6-4-15(10-20)5-7-18/h4-7,9,16-17,24H,2-3,8,11-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyJPOWTANSJZRTNB-SJORKVTESA-N
MW340.43 g/mol
LogP2.21
Rot. Bonds6

About 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 97069128) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
PubChem CID97069128
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
SMILESCc1cc([C@@H]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)C2)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-14-9-19(22-21-14)16-3-2-8-23(11-16)12-17(24)13-25-18-6-4-15(10-20)5-7-18/h4-7,9,16-17,24H,2-3,8,11-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyJPOWTANSJZRTNB-SJORKVTESA-N
XLogP2.21
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 71926860
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 71926965
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
CID 95333887
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763
(1R)-1-(2-chlorophenyl)-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanol
CID 97069134
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile (CID 97069128) is 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile is Cc1cc([C@@H]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)C2)n[nH]1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is JPOWTANSJZRTNB-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-9-19(22-21-14)16-3-2-8-23(11-16)12-17(24)13-25-18-6-4-15(10-20)5-7-18/h4-7,9,16-17,24H,2-3,8,11-13H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 97069128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).