2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C18H23N3O2 — CID 95768623

IUPAC2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(COCCc1ccccc1)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H23N3O2/c22-18(14-23-12-9-15-5-2-1-3-6-15)21-11-4-7-16(13-21)17-8-10-19-20-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,19,20)/t16-/m0/s1
InChIKeyZNFFCWYGHDWPFI-INIZCTEOSA-N
MW313.40 g/mol
LogP2.38
Rot. Bonds6

About 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 95768623) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID95768623
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(COCCc1ccccc1)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H23N3O2/c22-18(14-23-12-9-15-5-2-1-3-6-15)21-11-4-7-16(13-21)17-8-10-19-20-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,19,20)/t16-/m0/s1
InChIKeyZNFFCWYGHDWPFI-INIZCTEOSA-N
XLogP2.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 166186970
1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
CID 97080910
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 125012670
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95768722
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
2-(2-methoxyethylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 79281663
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 78917987
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
3-(4-fluorophenoxy)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95768716
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 119486723
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271226

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 95768623) is 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is O=C(COCCc1ccccc1)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is ZNFFCWYGHDWPFI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-18(14-23-12-9-15-5-2-1-3-6-15)21-11-4-7-16(13-21)17-8-10-19-20-17/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H,19,20)/t16-/m0/s1.
What are the key properties of 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95768623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).