1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate

C44H64F9N11O6 — CID 162005604

About 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 162005604) has the molecular formula C44H64F9N11O6 and a molecular weight of 1014.05 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
• PubChem CID: 162005604
• Molecular Formula: C44H64F9N11O6
• Molecular Weight: 1014.05 g/mol
• Exact Mass: 1013.49
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
• SMILES: Cc1cc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)n(C)n1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(C)n1.Cc1nn(C)cc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1
• InChI: InChI=1S/C16H22F3N3O2.2C14H21F3N4O2/c1-11-4-5-14(12(2)20-11)10-21-6-8-22(9-7-21)15(23)24-13(3)16(17,18)19;1-10-12(8-19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17;1-10-8-12(19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17/h4-5,13H,6-10H2,1-3H3;2*8,11H,4-7,9H2,1-3H3
• InChIKey: YSUFWFOJMQUXPL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 146.87 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.05
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate (CID 162005604) is 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate is Cc1cc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)n(C)n1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(C)n1.Cc1nn(C)cc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?

The InChIKey is YSUFWFOJMQUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.2C14H21F3N4O2/c1-11-4-5-14(12(2)20-11)10-21-6-8-22(9-7-21)15(23)24-13(3)16(17,18)19;1-10-12(8-19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17;1-10-8-12(19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17/h4-5,13H,6-10H2,1-3H3;2*8,11H,4-7,9H2,1-3H3.

What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?

1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 1014.05 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[(2,6-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162005604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).