N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H24F6N6 — CID 109378317

About N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378317) has the molecular formula C16H24F6N6 and a molecular weight of 414.40 g/mol. Its IUPAC name is N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• PubChem CID: 109378317
• Molecular Formula: C16H24F6N6
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.20
• IUPAC Name: N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
• InChI: InChI=1S/C16H24F6N6/c1-4-23-14(24-9-12-10-26(3)25-13(12)16(20,21)22)28-7-5-27(6-8-28)11(2)15(17,18)19/h10-11H,4-9H2,1-3H3,(H,23,24)
• InChIKey: KDAMROCBHIADFM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 48.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.40
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378317) is N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

What is the SMILES notation for N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The canonical SMILES for N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.

What is the InChIKey of N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The InChIKey is KDAMROCBHIADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6N6/c1-4-23-14(24-9-12-10-26(3)25-13(12)16(20,21)22)28-7-5-27(6-8-28)11(2)15(17,18)19/h10-11H,4-9H2,1-3H3,(H,23,24).

What are the key properties of N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 414.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).