[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C27H24F2N2O6S — CID 4234211

About [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 4234211) has the molecular formula C27H24F2N2O6S and a molecular weight of 542.56 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
• PubChem CID: 4234211
• Molecular Formula: C27H24F2N2O6S
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.13
• IUPAC Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)C=Cc2ccc(OC(F)F)cc2)cc1OC
• InChI: InChI=1S/C27H24F2N2O6S/c1-34-22-11-8-18(14-23(22)35-2)21-15-20(24-4-3-13-38-24)30-31(21)25(32)16-36-26(33)12-7-17-5-9-19(10-6-17)37-27(28)29/h3-14,21,27H,15-16H2,1-2H3
• InChIKey: BMTFXWUNOXTVED-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?

The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 4234211) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?

The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)C=Cc2ccc(OC(F)F)cc2)cc1OC.

What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?

The InChIKey is BMTFXWUNOXTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O6S/c1-34-22-11-8-18(14-23(22)35-2)21-15-20(24-4-3-13-38-24)30-31(21)25(32)16-36-26(33)12-7-17-5-9-19(10-6-17)37-27(28)29/h3-14,21,27H,15-16H2,1-2H3.

What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 542.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 4234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).