1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C21H22ClF3N4O3 — CID 70967652

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 70967652) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 70967652
• Molecular Formula: C21H22ClF3N4O3
• Molecular Weight: 470.88 g/mol
• Exact Mass: 470.13
• IUPAC Name: 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC=CO3)CC2)ccc1Cl
• InChI: InChI=1S/C21H22ClF3N4O3/c1-31-18-11-14(4-5-15(18)22)27-6-8-28(9-7-27)20(30)13-29-16(17-3-2-10-32-17)12-19(26-29)21(23,24)25/h2,4-5,10-12,17H,3,6-9,13H2,1H3
• InChIKey: WRMWQVXGNXSDTK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.88
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 70967652) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C3CC=CO3)CC2)ccc1Cl.

What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is WRMWQVXGNXSDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-31-18-11-14(4-5-15(18)22)27-6-8-28(9-7-27)20(30)13-29-16(17-3-2-10-32-17)12-19(26-29)21(23,24)25/h2,4-5,10-12,17H,3,6-9,13H2,1H3.

What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 470.88 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 70967652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).