4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O5 — CID 155863916

About 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863916) has the molecular formula C21H26F6N4O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863916
• Molecular Formula: C21H26F6N4O5
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCOC3C(Cn4cccc4)CCC32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4O.2C2HF3O2/c1-19-11-14(10-18-19)12-21-8-9-22-17-15(4-5-16(17)21)13-20-6-2-3-7-20;2*3-2(4,5)1(6)7/h2-3,6-7,10-11,15-17H,4-5,8-9,12-13H2,1H3;2*(H,6,7)
• InChIKey: QSTBAVBNKOUHOQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155863916) is 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCOC3C(Cn4cccc4)CCC32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QSTBAVBNKOUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.2C2HF3O2/c1-19-11-14(10-18-19)12-21-8-9-22-17-15(4-5-16(17)21)13-20-6-2-3-7-20;2*3-2(4,5)1(6)7/h2-3,6-7,10-11,15-17H,4-5,8-9,12-13H2,1H3;2*(H,6,7).

What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).