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

C26H33ClFN3O3S — CID 74020299

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

ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride (PubChem CID 74020299) has the molecular formula C26H33ClFN3O3S and a molecular weight of 522.09 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride
• PubChem CID: 74020299
• Molecular Formula: C26H33ClFN3O3S
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.19
• IUPAC Name: ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cn1.Cl
• InChI: InChI=1S/C26H32FN3O3S.ClH/c1-2-33-24(31)8-5-12-30-16-18(15-28-30)14-20-17-29(13-11-23(20)34)25(26(32)19-9-10-19)21-6-3-4-7-22(21)27;/h3-4,6-7,14-16,19,23,25,34H,2,5,8-13,17H2,1H3;1H
• InChIKey: OTPFYJYYPWXGMQ-UHFFFAOYSA-N
• XLogP: 4.90
• 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	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride (CID 74020299) is ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride.

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

The canonical SMILES for ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cn1.Cl.

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

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

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

ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 74020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).