formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one

C19H27F3N6O5 — CID 69094908

About formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one

formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one (PubChem CID 69094908) has the molecular formula C19H27F3N6O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
• PubChem CID: 69094908
• Molecular Formula: C19H27F3N6O5
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.20
• IUPAC Name: formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
• SMILES: CC1CCN(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1=O.O=CO
• InChI: InChI=1S/C18H25F3N6O3.CH2O2/c1-12-4-7-26(15(12)28)17(11-27(29)30)5-2-13(3-6-17)24-8-9-25-14(10-24)22-23-16(25)18(19,20)21;2-1-3/h12-13H,2-11H2,1H3;1H,(H,2,3)
• InChIKey: ZUAAAKAAAARHHB-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 134.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one?

The IUPAC name of formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one (CID 69094908) is formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one.

What is the SMILES notation for formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one?

The canonical SMILES for formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one is CC1CCN(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1=O.O=CO.

What is the InChIKey of formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one?

The InChIKey is ZUAAAKAAAARHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O3.CH2O2/c1-12-4-7-26(15(12)28)17(11-27(29)30)5-2-13(3-6-17)24-8-9-25-14(10-24)22-23-16(25)18(19,20)21;2-1-3/h12-13H,2-11H2,1H3;1H,(H,2,3).

What are the key properties of formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one?

formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one has a molecular weight of 476.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 69094908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).