N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid

C46H32BBrF12N10O4 — CID 162008813

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid (PubChem CID 162008813) has the molecular formula C46H32BBrF12N10O4 and a molecular weight of 1107.52 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid
• PubChem CID: 162008813
• Molecular Formula: C46H32BBrF12N10O4
• Molecular Weight: 1107.52 g/mol
• Exact Mass: 1106.17
• IUPAC Name: N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid
• SMILES: O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cncc(-c2cccnc2)c1.O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cncc(Br)c1.OB(O)c1cccnc1
• InChI: InChI=1S/C23H15F6N5O.C18H11BrF6N4O.C5H6BNO2/c24-22(25,26)18-4-3-15(20(7-18)23(27,28)29)12-34-13-19(11-32-34)33-21(35)17-6-16(9-31-10-17)14-2-1-5-30-8-14;19-13-3-11(5-26-6-13)16(30)28-14-7-27-29(9-14)8-10-1-2-12(17(20,21)22)4-15(10)18(23,24)25;8-6(9)5-2-1-3-7-4-5/h1-11,13H,12H2,(H,33,35);1-7,9H,8H2,(H,28,30);1-4,8-9H
• InChIKey: YTEQCMKWSCMDNG-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 185.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.52
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid?

The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid (CID 162008813) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid.

What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid?

The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cncc(-c2cccnc2)c1.O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cncc(Br)c1.OB(O)c1cccnc1.

What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid?

The InChIKey is YTEQCMKWSCMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O.C18H11BrF6N4O.C5H6BNO2/c24-22(25,26)18-4-3-15(20(7-18)23(27,28)29)12-34-13-19(11-32-34)33-21(35)17-6-16(9-31-10-17)14-2-1-5-30-8-14;19-13-3-11(5-26-6-13)16(30)28-14-7-27-29(9-14)8-10-1-2-12(17(20,21)22)4-15(10)18(23,24)25;8-6(9)5-2-1-3-7-4-5/h1-11,13H,12H2,(H,33,35);1-7,9H,8H2,(H,28,30);1-4,8-9H.

What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid?

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid has a molecular weight of 1107.52 g/mol, XLogP of 9.82, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-bromopyridine-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid is sourced from PubChem (CID 162008813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).