ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate

C25H32F3N3O4 — CID 142952358

About ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate

ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate (PubChem CID 142952358) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate.

Molecular Properties

• Compound Name: ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate
• PubChem CID: 142952358
• Molecular Formula: C25H32F3N3O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.23
• IUPAC Name: ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate
• SMILES: CC.CC.CCc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.COC=O
• InChI: InChI=1S/C19H16F3N3O2.C2H4O2.2C2H6/c1-2-13-11-16(18(23)26)24-25(13)14-7-5-6-12(10-14)15-8-3-4-9-17(15)27-19(20,21)22;1-4-2-3;2*1-2/h3-11H,2H2,1H3,(H2,23,26);2H,1H3;2*1-2H3
• InChIKey: QHJIWDUUERMYQU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate?

The IUPAC name of ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate (CID 142952358) is ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate.

What is the SMILES notation for ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate?

The canonical SMILES for ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate is CC.CC.CCc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.COC=O.

What is the InChIKey of ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate?

The InChIKey is QHJIWDUUERMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2.C2H4O2.2C2H6/c1-2-13-11-16(18(23)26)24-25(13)14-7-5-6-12(10-14)15-8-3-4-9-17(15)27-19(20,21)22;1-4-2-3;2*1-2/h3-11H,2H2,1H3,(H2,23,26);2H,1H3;2*1-2H3.

What are the key properties of ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate?

ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate has a molecular weight of 495.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxamide;methyl formate is sourced from PubChem (CID 142952358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).