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

C22H27ClFN3O2S — CID 23139233

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccn(CCO)n2)C1
InChIInChI=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+;
InChIKeyHNGXIQFXCNYNBN-ZUQRMPMESA-N
MW452.00 g/mol
LogP3.54
Rot. Bonds7

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 Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
PubChem CID23139233
Molecular FormulaC22H27ClFN3O2S
Molecular Weight452.00 g/mol
Exact Mass451.15
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccn(CCO)n2)C1
InChIInChI=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+;
InChIKeyHNGXIQFXCNYNBN-ZUQRMPMESA-N
XLogP3.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).