1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

C22H24F7N3O5 — CID 118746919

About 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746919) has the molecular formula C22H24F7N3O5 and a molecular weight of 543.44 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746919
• Molecular Formula: C22H24F7N3O5
• Molecular Weight: 543.44 g/mol
• Exact Mass: 543.16
• IUPAC Name: 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22FN3O.2C2HF3O2/c19-16-5-3-13(4-6-16)9-20-10-17-18-15(7-8-23-17)12-22(21-18)11-14-1-2-14;2*3-2(4,5)1(6)7/h3-6,12,14,17,20H,1-2,7-11H2;2*(H,6,7)
• InChIKey: OUJBDQAUKRGWNK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746919) is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OUJBDQAUKRGWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.2C2HF3O2/c19-16-5-3-13(4-6-16)9-20-10-17-18-15(7-8-23-17)12-22(21-18)11-14-1-2-14;2*3-2(4,5)1(6)7/h3-6,12,14,17,20H,1-2,7-11H2;2*(H,6,7).

What are the key properties of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).