3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid

C20H19FN4O2 — CID 146522088

About 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid

3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid (PubChem CID 146522088) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid
• PubChem CID: 146522088
• Molecular Formula: C20H19FN4O2
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.15
• IUPAC Name: 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid
• SMILES: CC(C)c1c(CCC(=O)O)c2cc3n[nH]nc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C20H19FN4O2/c1-11(2)20-14(7-8-19(26)27)15-9-16-17(23-24-22-16)10-18(15)25(20)13-5-3-12(21)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)(H,22,23,24)
• InChIKey: BZQKPDFBBRLMAM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid?

The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid (CID 146522088) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid?

The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3n[nH]nc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid?

The InChIKey is BZQKPDFBBRLMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-11(2)20-14(7-8-19(26)27)15-9-16-17(23-24-22-16)10-18(15)25(20)13-5-3-12(21)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)(H,22,23,24).

What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid?

3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid has a molecular weight of 366.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid is sourced from PubChem (CID 146522088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).