[6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid

C19H17BF3N7O2 — CID 167421694

About [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid

[6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid (PubChem CID 167421694) has the molecular formula C19H17BF3N7O2 and a molecular weight of 443.20 g/mol. Its IUPAC name is [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid
• PubChem CID: 167421694
• Molecular Formula: C19H17BF3N7O2
• Molecular Weight: 443.20 g/mol
• Exact Mass: 443.15
• IUPAC Name: [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid
• SMILES: Cn1nncc1-c1cnn(C(Cc2ccc(C(F)(F)F)nc2)c2ccc(B(O)O)cn2)c1
• InChI: InChI=1S/C19H17BF3N7O2/c1-29-17(10-26-28-29)13-8-27-30(11-13)16(15-4-3-14(9-24-15)20(31)32)6-12-2-5-18(25-7-12)19(21,22)23/h2-5,7-11,16,31-32H,6H2,1H3
• InChIKey: WHZOFWUJHHOVAO-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.20
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid?

The IUPAC name of [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid (CID 167421694) is [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid.

What is the SMILES notation for [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid?

The canonical SMILES for [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid is Cn1nncc1-c1cnn(C(Cc2ccc(C(F)(F)F)nc2)c2ccc(B(O)O)cn2)c1.

What is the InChIKey of [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid?

The InChIKey is WHZOFWUJHHOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF3N7O2/c1-29-17(10-26-28-29)13-8-27-30(11-13)16(15-4-3-14(9-24-15)20(31)32)6-12-2-5-18(25-7-12)19(21,22)23/h2-5,7-11,16,31-32H,6H2,1H3.

What are the key properties of [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid?

[6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 443.20 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 167421694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).