2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

C₁₉H₁₄F₃N₃O₂ — CID 157037311

About 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037311) has the molecular formula C₁₉H₁₄F₃N₃O₂ and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
• PubChem CID: 157037311
• Molecular Formula: C₁₉H₁₄F₃N₃O₂
• Molecular Weight: 373.33 g/mol
• Exact Mass: 373.10
• IUPAC Name: 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
• SMILES: CCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
• InChI: InChI=1S/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27)
• InChIKey: KXXBGOXEWUFGDB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.33
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?

The IUPAC name of 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037311) is 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

What is the SMILES notation for 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?

The canonical SMILES for 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is CCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.

What is the InChIKey of 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?

The InChIKey is KXXBGOXEWUFGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27).

What are the key properties of 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?

2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157037311 — identifiers, structure, computed properties (public domain)

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