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

C21H26F3N3O4 — CID 171694308

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

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 171694308) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 171694308
• Molecular Formula: C21H26F3N3O4
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.19
• IUPAC Name: 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2.C2HF3O2/c1-23-17-6-4-14(5-7-17)10-20-11-18-19-16(8-9-24-18)13-22(21-19)12-15-2-3-15;3-2(4,5)1(6)7/h4-7,13,15,18,20H,2-3,8-12H2,1H3;(H,6,7)
• InChIKey: HCNUEKOJKXYZQG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
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-methoxyphenyl)methyl]methanamine;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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 171694308) is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;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-methoxyphenyl)methyl]methanamine;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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1.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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is HCNUEKOJKXYZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-23-17-6-4-14(5-7-17)10-20-11-18-19-16(8-9-24-18)13-22(21-19)12-15-2-3-15;3-2(4,5)1(6)7/h4-7,13,15,18,20H,2-3,8-12H2,1H3;(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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 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-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).