1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C20H22BrF3N4O3 — CID 19293172

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 19293172) has the molecular formula C20H22BrF3N4O3 and a molecular weight of 503.32 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• PubChem CID: 19293172
• Molecular Formula: C20H22BrF3N4O3
• Molecular Weight: 503.32 g/mol
• Exact Mass: 502.08
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C20H22BrF3N4O3/c1-13-18(21)19(20(22,23)24)25-28(13)5-4-17(29)27-8-6-26(7-9-27)11-14-2-3-15-16(10-14)31-12-30-15/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: WXLOYEKIXIIWPE-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.32
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 19293172) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The InChIKey is WXLOYEKIXIIWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O3/c1-13-18(21)19(20(22,23)24)25-28(13)5-4-17(29)27-8-6-26(7-9-27)11-14-2-3-15-16(10-14)31-12-30-15/h2-3,10H,4-9,11-12H2,1H3.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 503.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 19293172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).