dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate

C27H24N2O8S — CID 5471657

About dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate

dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate (PubChem CID 5471657) has the molecular formula C27H24N2O8S and a molecular weight of 536.56 g/mol. Its IUPAC name is dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate
• PubChem CID: 5471657
• Molecular Formula: C27H24N2O8S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate
• SMILES: COC(=O)/C=C(\S/C(=C(/c1ccccc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H24N2O8S/c1-34-21(30)15-20(26(32)36-3)38-24(18-13-9-6-10-14-18)23(17-11-7-5-8-12-17)29-16-19(25(31)35-2)22(28-29)27(33)37-4/h5-16H,1-4H3/b20-15-,24-23-
• InChIKey: DRHTUWHJTFSAER-MONBMGCGSA-N
• XLogP: 3.79
• TPSA: 123.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate?

The IUPAC name of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate (CID 5471657) is dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate.

What is the SMILES notation for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate?

The canonical SMILES for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate is COC(=O)/C=C(\S/C(=C(/c1ccccc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccccc1)C(=O)OC.

What is the InChIKey of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate?

The InChIKey is DRHTUWHJTFSAER-MONBMGCGSA-N. The full InChI is InChI=1S/C27H24N2O8S/c1-34-21(30)15-20(26(32)36-3)38-24(18-13-9-6-10-14-18)23(17-11-7-5-8-12-17)29-16-19(25(31)35-2)22(28-29)27(33)37-4/h5-16H,1-4H3/b20-15-,24-23-.

What are the key properties of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate?

dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate has a molecular weight of 536.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 5471657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).