2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide

C18H22N4O3 — CID 95192799

IUPAC2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide
SMILESCCO[C@H]1CCCN(C(=O)C(=O)Nc2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C18H22N4O3/c1-2-25-15-9-6-11-21(13-15)18(24)17(23)19-16-10-12-22(20-16)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,19,20,23)/t15-/m0/s1
InChIKeyBUXIMYBFOAVOBZ-HNNXBMFYSA-N
MW342.40 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide

2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide (PubChem CID 95192799) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide
PubChem CID95192799
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide
SMILESCCO[C@H]1CCCN(C(=O)C(=O)Nc2ccn(-c3ccccc3)n2)C1
InChIInChI=1S/C18H22N4O3/c1-2-25-15-9-6-11-21(13-15)18(24)17(23)19-16-10-12-22(20-16)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,19,20,23)/t15-/m0/s1
InChIKeyBUXIMYBFOAVOBZ-HNNXBMFYSA-N
XLogP1.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide (CID 95192799) is 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide is CCO[C@H]1CCCN(C(=O)C(=O)Nc2ccn(-c3ccccc3)n2)C1.
What is the InChIKey of 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide?
The InChIKey is BUXIMYBFOAVOBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-15-9-6-11-21(13-15)18(24)17(23)19-16-10-12-22(20-16)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,19,20,23)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide?
2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide has a molecular weight of 342.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethoxypiperidin-1-yl]-2-oxo-N-(1-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 95192799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).