1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H28BF6N7O5 — CID 158111971

About 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 158111971) has the molecular formula C32H28BF6N7O5 and a molecular weight of 715.42 g/mol. Its IUPAC name is 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 158111971
• Molecular Formula: C32H28BF6N7O5
• Molecular Weight: 715.42 g/mol
• Exact Mass: 715.21
• IUPAC Name: 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CC1(C)OB(c2ccc(NC(=O)c3cn(-c4ccccn4)nc3C(F)(F)F)cc2)OC1(C)C.O=C(O)c1cn(-c2ccccn2)nc1C(F)(F)F
• InChI: InChI=1S/C22H22BF3N4O3.C10H6F3N3O2/c1-20(2)21(3,4)33-23(32-20)14-8-10-15(11-9-14)28-19(31)16-13-30(17-7-5-6-12-27-17)29-18(16)22(24,25)26;11-10(12,13)8-6(9(17)18)5-16(15-8)7-3-1-2-4-14-7/h5-13H,1-4H3,(H,28,31);1-5H,(H,17,18)
• InChIKey: FQNVOXNRZANYPR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 158111971) is 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1(C)OB(c2ccc(NC(=O)c3cn(-c4ccccn4)nc3C(F)(F)F)cc2)OC1(C)C.O=C(O)c1cn(-c2ccccn2)nc1C(F)(F)F.

What is the InChIKey of 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is FQNVOXNRZANYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF3N4O3.C10H6F3N3O2/c1-20(2)21(3,4)33-23(32-20)14-8-10-15(11-9-14)28-19(31)16-13-30(17-7-5-6-12-27-17)29-18(16)22(24,25)26;11-10(12,13)8-6(9(17)18)5-16(15-8)7-3-1-2-4-14-7/h5-13H,1-4H3,(H,28,31);1-5H,(H,17,18).

What are the key properties of 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 715.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 158111971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).