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

C20H29F3N4O2 — CID 85473142

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

N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 85473142) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 85473142
• Molecular Formula: C20H29F3N4O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.22
• IUPAC Name: N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1[nH]ncc1-c1cc(OCCCOC)cc(C(F)(F)F)c1C
• InChI: InChI=1S/C20H29F3N4O2/c1-14-16(17-12-25-26-19(17)13-27(3)7-6-24-2)10-15(29-9-5-8-28-4)11-18(14)20(21,22)23/h10-12,24H,5-9,13H2,1-4H3,(H,25,26)
• InChIKey: XZTUFKBPPVYDAQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	3.47
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'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 85473142) is N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1[nH]ncc1-c1cc(OCCCOC)cc(C(F)(F)F)c1C.

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

The InChIKey is XZTUFKBPPVYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-14-16(17-12-25-26-19(17)13-27(3)7-6-24-2)10-15(29-9-5-8-28-4)11-18(14)20(21,22)23/h10-12,24H,5-9,13H2,1-4H3,(H,25,26).

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

N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 414.47 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[5-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 85473142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).