N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C19H27F3N4O2 — CID 85473016

About N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 85473016) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 85473016
• Molecular Formula: C19H27F3N4O2
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.21
• IUPAC Name: N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCOC)c1C
• InChI: InChI=1S/C19H27F3N4O2/c1-13-16(18-14(11-24-25-18)12-26(3)6-5-23-2)9-15(19(20,21)22)10-17(13)28-8-7-27-4/h9-11,23H,5-8,12H2,1-4H3,(H,24,25)
• InChIKey: PEECKYIDPNPSBI-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 85473016) is N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCOC)c1C.

What is the InChIKey of N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is PEECKYIDPNPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-13-16(18-14(11-24-25-18)12-26(3)6-5-23-2)9-15(19(20,21)22)10-17(13)28-8-7-27-4/h9-11,23H,5-8,12H2,1-4H3,(H,24,25).

What are the key properties of N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 400.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[3-(2-methoxyethoxy)-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 85473016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).