3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile

C19H22N4O2 — CID 95978231

IUPAC3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H22N4O2/c1-15(25-18-8-4-6-16(12-18)13-20)19(24)23-11-3-2-7-17(23)14-22-10-5-9-21-22/h4-6,8-10,12,15,17H,2-3,7,11,14H2,1H3/t15-,17-/m0/s1
InChIKeyASVILJHTSHTOTI-RDJZCZTQSA-N
MW338.41 g/mol
LogP2.60
Rot. Bonds5

About 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile

3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile (PubChem CID 95978231) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
PubChem CID95978231
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H22N4O2/c1-15(25-18-8-4-6-16(12-18)13-20)19(24)23-11-3-2-7-17(23)14-22-10-5-9-21-22/h4-6,8-10,12,15,17H,2-3,7,11,14H2,1H3/t15-,17-/m0/s1
InChIKeyASVILJHTSHTOTI-RDJZCZTQSA-N
XLogP2.60
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile with MolForge

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Related Compounds

3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
N-(3-cyanophenyl)-2-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 126807058
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95348972
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95312596
(2S)-2-(2,5-dimethylfuran-3-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95602877

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile (CID 95978231) is 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile is C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@H]1Cn1cccn1.
What is the InChIKey of 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
The InChIKey is ASVILJHTSHTOTI-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-15(25-18-8-4-6-16(12-18)13-20)19(24)23-11-3-2-7-17(23)14-22-10-5-9-21-22/h4-6,8-10,12,15,17H,2-3,7,11,14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile?
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile has a molecular weight of 338.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95978231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).