2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H22N4O2 — CID 96514374

IUPAC2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1cc([C@@H]2CCCN(C(=O)[C@H](C)Oc3ccccc3C#N)C2)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-13-10-17(22-21-13)16-7-5-9-23(12-16)19(24)14(2)25-18-8-4-3-6-15(18)11-20/h3-4,6,8,10,14,16H,5,7,9,12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
InChIKeyOSFBKAMXLMQTML-GOEBONIOSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 96514374) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID96514374
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1cc([C@@H]2CCCN(C(=O)[C@H](C)Oc3ccccc3C#N)C2)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-13-10-17(22-21-13)16-7-5-9-23(12-16)19(24)14(2)25-18-8-4-3-6-15(18)11-20/h3-4,6,8,10,14,16H,5,7,9,12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
InChIKeyOSFBKAMXLMQTML-GOEBONIOSA-N
XLogP2.76
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514389
4-[1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 71926860
2-[1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 166269651
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95343524
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
(3,5-dimethoxy-4-methylphenyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514461
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 96514374) is 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is Cc1cc([C@@H]2CCCN(C(=O)[C@H](C)Oc3ccccc3C#N)C2)n[nH]1.
What is the InChIKey of 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is OSFBKAMXLMQTML-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-10-17(22-21-13)16-7-5-9-23(12-16)19(24)14(2)25-18-8-4-3-6-15(18)11-20/h3-4,6,8,10,14,16H,5,7,9,12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1.
What are the key properties of 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 338.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 96514374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).