1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C34H46B2F4N4O4 — CID 160696155

About 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 160696155) has the molecular formula C34H46B2F4N4O4 and a molecular weight of 672.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 160696155
• Molecular Formula: C34H46B2F4N4O4
• Molecular Weight: 672.38 g/mol
• Exact Mass: 672.36
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: C.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccc(F)cc3F)c2)OC1(C)C.CCc1ccc(F)cc1F
• InChI: InChI=1S/C16H19BF2N2O2.C9H15BN2O2.C8H8F2.CH4/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)7-14(11)19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-6-3-4-7(9)5-8(6)10;/h5-8,10H,9H2,1-4H3;5-6H,1-4H3,(H,11,12);3-5H,2H2,1H3;1H4
• InChIKey: RQAHPEIONDWQEF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.38
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 160696155) is 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccc(F)cc3F)c2)OC1(C)C.CCc1ccc(F)cc1F.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is RQAHPEIONDWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF2N2O2.C9H15BN2O2.C8H8F2.CH4/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)7-14(11)19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-6-3-4-7(9)5-8(6)10;/h5-8,10H,9H2,1-4H3;5-6H,1-4H3,(H,11,12);3-5H,2H2,1H3;1H4.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 672.38 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 160696155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).