N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H29F3N6 — CID 109379120

About N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379120) has the molecular formula C17H29F3N6 and a molecular weight of 374.46 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• PubChem CID: 109379120
• Molecular Formula: C17H29F3N6
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.24
• IUPAC Name: N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• SMILES: CCN/C(=N\CCCc1cnn(C)c1)N1CCN(C(C)C(F)(F)F)CC1
• InChI: InChI=1S/C17H29F3N6/c1-4-21-16(22-7-5-6-15-12-23-24(3)13-15)26-10-8-25(9-11-26)14(2)17(18,19)20/h12-14H,4-11H2,1-3H3,(H,21,22)
• InChIKey: SZVNVJKMBGBYMC-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 48.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379120) is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

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

The canonical SMILES for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCc1cnn(C)c1)N1CCN(C(C)C(F)(F)F)CC1.

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

The InChIKey is SZVNVJKMBGBYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N6/c1-4-21-16(22-7-5-6-15-12-23-24(3)13-15)26-10-8-25(9-11-26)14(2)17(18,19)20/h12-14H,4-11H2,1-3H3,(H,21,22).

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

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 374.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).