N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine

C23H23F3N6O2 — CID 46879426

About N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 46879426) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 46879426
• Molecular Formula: C23H23F3N6O2
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.18
• IUPAC Name: N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)c1
• InChI: InChI=1S/C23H23F3N6O2/c1-27-10-11-28-14-15-6-5-7-16(12-15)32-18(13-20(31-32)23(24,25)26)22-30-29-21(34-22)17-8-3-4-9-19(17)33-2/h3-9,12-13,27-28H,10-11,14H2,1-2H3
• InChIKey: QHEKRNWHNKSCBY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 90.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 46879426) is N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

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

The canonical SMILES for N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)c1.

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

The InChIKey is QHEKRNWHNKSCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-27-10-11-28-14-15-6-5-7-16(12-15)32-18(13-20(31-32)23(24,25)26)22-30-29-21(34-22)17-8-3-4-9-19(17)33-2/h3-9,12-13,27-28H,10-11,14H2,1-2H3.

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

N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 472.47 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 46879426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).