[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C25H18F6N2O5 — CID 3926610

About [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 3926610) has the molecular formula C25H18F6N2O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
• PubChem CID: 3926610
• Molecular Formula: C25H18F6N2O5
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.11
• IUPAC Name: [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
• SMILES: COc1ccc(C2=NN(C(=O)COC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C25H18F6N2O5/c1-36-18-6-4-14(5-7-18)19-12-20(21-3-2-8-37-21)33(32-19)22(34)13-38-23(35)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h2-11,20H,12-13H2,1H3
• InChIKey: XSYMAFNIJLNQLY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 81.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?

The IUPAC name of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 3926610) is [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

What is the SMILES notation for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?

The canonical SMILES for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is COc1ccc(C2=NN(C(=O)COC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccco3)C2)cc1.

What is the InChIKey of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?

The InChIKey is XSYMAFNIJLNQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O5/c1-36-18-6-4-14(5-7-18)19-12-20(21-3-2-8-37-21)33(32-19)22(34)13-38-23(35)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h2-11,20H,12-13H2,1H3.

What are the key properties of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 540.42 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 3926610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).