N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C21H15F8N3O2 — CID 55715513

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55715513) has the molecular formula C21H15F8N3O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 55715513
• Molecular Formula: C21H15F8N3O2
• Molecular Weight: 493.35 g/mol
• Exact Mass: 493.10
• IUPAC Name: N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• SMILES: CC(NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C21H15F8N3O2/c1-11(12-4-2-7-15(8-12)34-19(22)23)31-18(33)16-10-30-32(17(16)21(27,28)29)14-6-3-5-13(9-14)20(24,25)26/h2-11,19H,1H3,(H,31,33)
• InChIKey: PJUKCKZWBJCNFO-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55715513) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1cccc(OC(F)F)c1.

What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The InChIKey is PJUKCKZWBJCNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F8N3O2/c1-11(12-4-2-7-15(8-12)34-19(22)23)31-18(33)16-10-30-32(17(16)21(27,28)29)14-6-3-5-13(9-14)20(24,25)26/h2-11,19H,1H3,(H,31,33).

What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55715513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).