4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H22N4O2 — CID 96514389

IUPAC4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1cc([C@H]2CCCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)C2)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-13-10-18(22-21-13)16-4-3-9-23(12-16)19(24)14(2)25-17-7-5-15(11-20)6-8-17/h5-8,10,14,16H,3-4,9,12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyIJEFQAPOSBFYBW-HOCLYGCPSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds4

About 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 96514389) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID96514389
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1cc([C@H]2CCCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)C2)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-13-10-18(22-21-13)16-4-3-9-23(12-16)19(24)14(2)25-17-7-5-15(11-20)6-8-17/h5-8,10,14,16H,3-4,9,12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyIJEFQAPOSBFYBW-HOCLYGCPSA-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-[1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 71926860
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514374
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
CID 97069128
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 51293115
1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 97004347
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
1-[2-(4-cyanophenoxy)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 51300270
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 71871656
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 97069115

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 96514389) is 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-[(3S)-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)Oc3ccc(C#N)cc3)C2)n[nH]1.
What is the InChIKey of 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is IJEFQAPOSBFYBW-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-10-18(22-21-13)16-4-3-9-23(12-16)19(24)14(2)25-17-7-5-15(11-20)6-8-17/h5-8,10,14,16H,3-4,9,12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[(2S)-1-[(3S)-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 4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 96514389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).