1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

C20H21N3OS — CID 42169853

IUPAC1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1
InChIInChI=1S/C20H21N3OS/c24-19(11-15-8-10-25-14-15)23-9-4-7-17(13-23)20-18(12-21-22-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,12,14,17H,4,7,9,11,13H2,(H,21,22)/t17-/m0/s1
InChIKeyNKEOBAWBIWDKMK-KRWDZBQOSA-N
MW351.47 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 42169853) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID42169853
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC Name1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1
InChIInChI=1S/C20H21N3OS/c24-19(11-15-8-10-25-14-15)23-9-4-7-17(13-23)20-18(12-21-22-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,12,14,17H,4,7,9,11,13H2,(H,21,22)/t17-/m0/s1
InChIKeyNKEOBAWBIWDKMK-KRWDZBQOSA-N
XLogP4.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 42169853) is 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is NKEOBAWBIWDKMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-19(11-15-8-10-25-14-15)23-9-4-7-17(13-23)20-18(12-21-22-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,12,14,17H,4,7,9,11,13H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 351.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 42169853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).