trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C14H15F3N4O2 — CID 129377704

About trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 129377704) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
• PubChem CID: 129377704
• Molecular Formula: C14H15F3N4O2
• Molecular Weight: 328.29 g/mol
• Exact Mass: 328.11
• IUPAC Name: trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
• SMILES: Cn1cc([C@@H]2C[C@H]2C(=O)O[C@H](c2nccn2C)C(F)(F)F)cn1
• InChI: InChI=1S/C14H15F3N4O2/c1-20-4-3-18-12(20)11(14(15,16)17)23-13(22)10-5-9(10)8-6-19-21(2)7-8/h3-4,6-7,9-11H,5H2,1-2H3/t9-,10+,11+/m0/s1
• InChIKey: OOJQFIXOCOZWFJ-HBNTYKKESA-N
• XLogP: 2.10
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.29
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?

The IUPAC name of trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 129377704) is trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?

The canonical SMILES for trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is Cn1cc([C@@H]2C[C@H]2C(=O)O[C@H](c2nccn2C)C(F)(F)F)cn1.

What is the InChIKey of trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?

The InChIKey is OOJQFIXOCOZWFJ-HBNTYKKESA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-20-4-3-18-12(20)11(14(15,16)17)23-13(22)10-5-9(10)8-6-19-21(2)7-8/h3-4,6-7,9-11H,5H2,1-2H3/t9-,10+,11+/m0/s1.

What are the key properties of trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?

trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 129377704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).