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

C27H33ClFN3O4S — CID 87568194

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

ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride (PubChem CID 87568194) has the molecular formula C27H33ClFN3O4S and a molecular weight of 550.10 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride
• PubChem CID: 87568194
• Molecular Formula: C27H33ClFN3O4S
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.19
• IUPAC Name: ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride
• SMILES: CCOC(=O)CCn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.Cl
• InChI: InChI=1S/C27H32FN3O4S.ClH/c1-3-35-25(33)12-15-31-14-10-21(29-31)16-20-17-30(13-11-24(20)36-18(2)32)26(27(34)19-8-9-19)22-6-4-5-7-23(22)28;/h4-7,10,14,16,19,24,26H,3,8-9,11-13,15,17H2,1-2H3;1H/b20-16-
• InChIKey: KXJAXQGNAXJGFO-LRZQPWDCSA-N
• XLogP: 4.86
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride (CID 87568194) is ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride.

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

The canonical SMILES for ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride is CCOC(=O)CCn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.Cl.

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

The InChIKey is KXJAXQGNAXJGFO-LRZQPWDCSA-N. The full InChI is InChI=1S/C27H32FN3O4S.ClH/c1-3-35-25(33)12-15-31-14-10-21(29-31)16-20-17-30(13-11-24(20)36-18(2)32)26(27(34)19-8-9-19)22-6-4-5-7-23(22)28;/h4-7,10,14,16,19,24,26H,3,8-9,11-13,15,17H2,1-2H3;1H/b20-16-;.

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

ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride has a molecular weight of 550.10 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 87568194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).