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

C18H23ClF4N4O2 — CID 85473406

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

N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 85473406) has the molecular formula C18H23ClF4N4O2 and a molecular weight of 438.85 g/mol. Its IUPAC name is N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 85473406
• Molecular Formula: C18H23ClF4N4O2
• Molecular Weight: 438.85 g/mol
• Exact Mass: 438.14
• IUPAC Name: N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1F
• InChI: InChI=1S/C18H23ClF4N4O2/c1-24-4-5-27(2)10-11-9-25-26-17(11)12-8-13(29-7-6-28-3)15(19)14(16(12)20)18(21,22)23/h8-9,24H,4-7,10H2,1-3H3,(H,25,26)
• InChIKey: CIOMHRMFELXLQU-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.85
LogP ≤ 5	3.56
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-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 85473406) is N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1F.

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

The InChIKey is CIOMHRMFELXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF4N4O2/c1-24-4-5-27(2)10-11-9-25-26-17(11)12-8-13(29-7-6-28-3)15(19)14(16(12)20)18(21,22)23/h8-9,24H,4-7,10H2,1-3H3,(H,25,26).

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

N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 438.85 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[4-chloro-2-fluoro-5-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 85473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).