1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone

C18H23N3O — CID 42526507

IUPAC1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC[C@H](CCc2ccccc2)C1
InChIInChI=1S/C18H23N3O/c22-18(15-21-13-5-11-19-21)20-12-4-8-17(14-20)10-9-16-6-2-1-3-7-16/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2/t17-/m1/s1
InChIKeyQCZOKGWAGQRKQO-QGZVFWFLSA-N
MW297.40 g/mol
LogP2.75
Rot. Bonds5

About 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 42526507) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID42526507
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC[C@H](CCc2ccccc2)C1
InChIInChI=1S/C18H23N3O/c22-18(15-21-13-5-11-19-21)20-12-4-8-17(14-20)10-9-16-6-2-1-3-7-16/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2/t17-/m1/s1
InChIKeyQCZOKGWAGQRKQO-QGZVFWFLSA-N
XLogP2.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 42526507) is 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCC[C@H](CCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is QCZOKGWAGQRKQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O/c22-18(15-21-13-5-11-19-21)20-12-4-8-17(14-20)10-9-16-6-2-1-3-7-16/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2/t17-/m1/s1.
What are the key properties of 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 297.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 42526507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).