N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C20H33F3N4O3 — CID 138504166

About N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 138504166) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 138504166
• Molecular Formula: C20H33F3N4O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.25
• IUPAC Name: N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: CNCCNCc1[nH]ncc1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H32N4O.C2HF3O2/c1-17(2)12-18(23-13-17)6-4-14(5-7-18)15-10-21-22-16(15)11-20-9-8-19-3;3-2(4,5)1(6)7/h10,14,19-20H,4-9,11-13H2,1-3H3,(H,21,22);(H,6,7)
• InChIKey: DZAQCSIWEPIZFW-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 138504166) is N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CNCCNCc1[nH]ncc1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is DZAQCSIWEPIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.C2HF3O2/c1-17(2)12-18(23-13-17)6-4-14(5-7-18)15-10-21-22-16(15)11-20-9-8-19-3;3-2(4,5)1(6)7/h10,14,19-20H,4-9,11-13H2,1-3H3,(H,21,22);(H,6,7).

What are the key properties of N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 434.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138504166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).