1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide

C27H25F3N6O2 — CID 66687143

About 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide

1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide (PubChem CID 66687143) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide
• PubChem CID: 66687143
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide
• SMILES: O=C(NCCNC(=O)C1CCc2c(cnn2-c2ccccc2)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C27H25F3N6O2/c28-27(29,30)24-22(17-35(34-24)20-7-3-1-4-8-20)26(38)32-14-13-31-25(37)18-11-12-23-19(15-18)16-33-36(23)21-9-5-2-6-10-21/h1-10,16-18H,11-15H2,(H,31,37)(H,32,38)
• InChIKey: FHFGDWMDSPQTFX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide?

The IUPAC name of 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide (CID 66687143) is 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide.

What is the SMILES notation for 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide?

The canonical SMILES for 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide is O=C(NCCNC(=O)C1CCc2c(cnn2-c2ccccc2)C1)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide?

The InChIKey is FHFGDWMDSPQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)24-22(17-35(34-24)20-7-3-1-4-8-20)26(38)32-14-13-31-25(37)18-11-12-23-19(15-18)16-33-36(23)21-9-5-2-6-10-21/h1-10,16-18H,11-15H2,(H,31,37)(H,32,38).

What are the key properties of 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide?

1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide is sourced from PubChem (CID 66687143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).