1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H22BFN2O2 — CID 90030592

IUPAC1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCc3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)9-8-13-6-5-7-15(19)10-13/h5-7,10-12H,8-9H2,1-4H3
InChIKeyDPFVTYLFDTVLPS-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 90030592) has the molecular formula C17H22BFN2O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID90030592
Molecular FormulaC17H22BFN2O2
Molecular Weight316.19 g/mol
Exact Mass316.18
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCc3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)9-8-13-6-5-7-15(19)10-13/h5-7,10-12H,8-9H2,1-4H3
InChIKeyDPFVTYLFDTVLPS-UHFFFAOYSA-N
XLogP2.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171362138
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521162
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 123971222
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 160989899
1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 90030592) is 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CCc3cccc(F)c3)c2)OC1(C)C.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is DPFVTYLFDTVLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)9-8-13-6-5-7-15(19)10-13/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 316.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 90030592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).