[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C17H21F3N6O2 — CID 66748240

About [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 66748240) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
• PubChem CID: 66748240
• Molecular Formula: C17H21F3N6O2
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.17
• IUPAC Name: [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
• SMILES: CC(C)COc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)ncn1
• InChI: InChI=1S/C17H21F3N6O2/c1-11(2)9-28-15-8-14(21-10-22-15)25-3-5-26(6-4-25)16(27)12-7-13(24-23-12)17(18,19)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,24)
• InChIKey: JYCHAUCBRIQBLG-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.39
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?

The IUPAC name of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 66748240) is [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

What is the SMILES notation for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?

The canonical SMILES for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)ncn1.

What is the InChIKey of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?

The InChIKey is JYCHAUCBRIQBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-11(2)9-28-15-8-14(21-10-22-15)25-3-5-26(6-4-25)16(27)12-7-13(24-23-12)17(18,19)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,24).

What are the key properties of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?

[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 66748240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).