2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride

C22H25ClFN3O3S — CID 23138939

About 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride

2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride (PubChem CID 23138939) has the molecular formula C22H25ClFN3O3S and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
• PubChem CID: 23138939
• Molecular Formula: C22H25ClFN3O3S
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)Cn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1
• InChI: InChI=1S/C22H24FN3O3S.ClH/c23-18-4-2-1-3-17(18)21(22(29)14-5-6-14)25-9-8-19(30)15(12-25)11-16-7-10-26(24-16)13-20(27)28;/h1-4,7,10-11,14,19,21,30H,5-6,8-9,12-13H2,(H,27,28);1H/b15-11+
• InChIKey: RLGCWYVWVNTIOM-KRWCAOSLSA-N
• XLogP: 3.64
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	3.64
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 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride (CID 23138939) is 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride is Cl.O=C(O)Cn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.

What is the InChIKey of 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride?

The InChIKey is RLGCWYVWVNTIOM-KRWCAOSLSA-N. The full InChI is InChI=1S/C22H24FN3O3S.ClH/c23-18-4-2-1-3-17(18)21(22(29)14-5-6-14)25-9-8-19(30)15(12-25)11-16-7-10-26(24-16)13-20(27)28;/h1-4,7,10-11,14,19,21,30H,5-6,8-9,12-13H2,(H,27,28);1H/b15-11+;.

What are the key properties of 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride?

2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride has a molecular weight of 465.98 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 23138939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).