1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride

C22H27ClFN3O2S — CID 23139233

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride (PubChem CID 23139233) has the molecular formula C22H27ClFN3O2S and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
• PubChem CID: 23139233
• Molecular Formula: C22H27ClFN3O2S
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
• SMILES: Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccn(CCO)n2)C1
• InChI: InChI=1S/C22H26FN3O2S.ClH/c23-19-4-2-1-3-18(19)21(22(28)15-5-6-15)25-9-8-20(29)16(14-25)13-17-7-10-26(24-17)11-12-27;/h1-4,7,10,13,15,20-21,27,29H,5-6,8-9,11-12,14H2;1H/b16-13+
• InChIKey: HNGXIQFXCNYNBN-ZUQRMPMESA-N
• XLogP: 3.54
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?

The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride (CID 23139233) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride is Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccn(CCO)n2)C1.

What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?

The InChIKey is HNGXIQFXCNYNBN-ZUQRMPMESA-N. The full InChI is InChI=1S/C22H26FN3O2S.ClH/c23-19-4-2-1-3-18(19)21(22(28)15-5-6-15)25-9-8-20(29)16(14-25)13-17-7-10-26(24-17)11-12-27;/h1-4,7,10,13,15,20-21,27,29H,5-6,8-9,11-12,14H2;1H/b16-13+;.

What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 23139233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).