5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C31H18F9N3O3 — CID 25231699

About 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25231699) has the molecular formula C31H18F9N3O3 and a molecular weight of 651.49 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 25231699
• Molecular Formula: C31H18F9N3O3
• Molecular Weight: 651.49 g/mol
• Exact Mass: 651.12
• IUPAC Name: 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cc(C(F)(F)F)cc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C31H18F9N3O3/c32-29(33,34)20-11-9-19(10-12-20)18-7-5-17(6-8-18)16-46-25-4-2-1-3-22(25)24-13-21(30(35,36)37)14-26(42-24)43-27(31(38,39)40)23(15-41-43)28(44)45/h1-15H,16H2,(H,44,45)
• InChIKey: IOPLEMVNGNAYCS-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.49
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25231699) is 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(C(F)(F)F)cc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F.

What is the InChIKey of 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is IOPLEMVNGNAYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F9N3O3/c32-29(33,34)20-11-9-19(10-12-20)18-7-5-17(6-8-18)16-46-25-4-2-1-3-22(25)24-13-21(30(35,36)37)14-26(42-24)43-27(31(38,39)40)23(15-41-43)28(44)45/h1-15H,16H2,(H,44,45).

What are the key properties of 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 651.49 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25231699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).