ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride

C26H33ClFN3O3S — CID 87661738

About ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride

ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride (PubChem CID 87661738) has the molecular formula C26H33ClFN3O3S and a molecular weight of 522.09 g/mol. Its IUPAC name is ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
• PubChem CID: 87661738
• Molecular Formula: C26H33ClFN3O3S
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.19
• IUPAC Name: ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
• SMILES: CCOC(=O)CCc1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1.Cl
• InChI: InChI=1S/C26H32FN3O3S.ClH/c1-2-33-24(31)10-7-18-15-28-30(16-18)14-11-20-17-29(13-12-23(20)34)25(26(32)19-8-9-19)21-5-3-4-6-22(21)27;/h3-6,11,15-16,19,23,25,34H,2,7-10,12-14,17H2,1H3;1H/b20-11-
• InChIKey: SGOLIRRDMFLYOJ-FZLYBSHOSA-N
• XLogP: 4.59
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride?

The IUPAC name of ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride (CID 87661738) is ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride?

The canonical SMILES for ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride is CCOC(=O)CCc1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1.Cl.

What is the InChIKey of ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride?

The InChIKey is SGOLIRRDMFLYOJ-FZLYBSHOSA-N. The full InChI is InChI=1S/C26H32FN3O3S.ClH/c1-2-33-24(31)10-7-18-15-28-30(16-18)14-11-20-17-29(13-12-23(20)34)25(26(32)19-8-9-19)21-5-3-4-6-22(21)27;/h3-6,11,15-16,19,23,25,34H,2,7-10,12-14,17H2,1H3;1H/b20-11-;.

What are the key properties of ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride?

ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 87661738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).