ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride

C25H29ClFN3O4S — CID 23138809

About ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride (PubChem CID 23138809) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride
• PubChem CID: 23138809
• Molecular Formula: C25H29ClFN3O4S
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.16
• IUPAC Name: ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride
• SMILES: CCOC(=O)Cn1cc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CC2SC(C)=O)cn1.Cl
• InChI: InChI=1S/C25H28FN3O4S.ClH/c1-3-33-23(31)15-29-12-17(11-27-29)10-19-13-28(14-22(19)34-16(2)30)24(25(32)18-8-9-18)20-6-4-5-7-21(20)26;/h4-7,10-12,18,22,24H,3,8-9,13-15H2,1-2H3;1H/b19-10+
• InChIKey: QXYYWYAHOWHRKO-ZIOFAICLSA-N
• XLogP: 4.07
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	4.07
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 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride (CID 23138809) is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride.

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

The canonical SMILES for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride is CCOC(=O)Cn1cc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CC2SC(C)=O)cn1.Cl.

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

The InChIKey is QXYYWYAHOWHRKO-ZIOFAICLSA-N. The full InChI is InChI=1S/C25H28FN3O4S.ClH/c1-3-33-23(31)15-29-12-17(11-27-29)10-19-13-28(14-22(19)34-16(2)30)24(25(32)18-8-9-18)20-6-4-5-7-21(20)26;/h4-7,10-12,18,22,24H,3,8-9,13-15H2,1-2H3;1H/b19-10+;.

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

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride has a molecular weight of 522.04 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23138809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).