1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C28H18ClF3N4O4 — CID 68869650

About 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68869650) has the molecular formula C28H18ClF3N4O4 and a molecular weight of 566.92 g/mol. Its IUPAC name is 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 68869650
• Molecular Formula: C28H18ClF3N4O4
• Molecular Weight: 566.92 g/mol
• Exact Mass: 566.10
• IUPAC Name: 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(Oc4ccc(Cl)cc4)nc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C28H18ClF3N4O4/c29-18-9-11-19(12-10-18)40-25-13-8-17(14-33-25)16-39-23-6-2-1-4-20(23)22-5-3-7-24(35-22)36-26(28(30,31)32)21(15-34-36)27(37)38/h1-15H,16H2,(H,37,38)
• InChIKey: PDMHDSGYLNOXGP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.92
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68869650) is 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(Oc4ccc(Cl)cc4)nc3)n2)c1C(F)(F)F.

What is the InChIKey of 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is PDMHDSGYLNOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O4/c29-18-9-11-19(12-10-18)40-25-13-8-17(14-33-25)16-39-23-6-2-1-4-20(23)22-5-3-7-24(35-22)36-26(28(30,31)32)21(15-34-36)27(37)38/h1-15H,16H2,(H,37,38).

What are the key properties of 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 566.92 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68869650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).