4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole

C18H22BFN2O2 — CID 171111720

IUPAC4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)15(20)11-10-14-12-21-22-16(14)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyQULIUKFDXKPLOO-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole

4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole (PubChem CID 171111720) has the molecular formula C18H22BFN2O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole
PubChem CID171111720
Molecular FormulaC18H22BFN2O2
Molecular Weight328.20 g/mol
Exact Mass328.18
IUPAC Name4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)15(20)11-10-14-12-21-22-16(14)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyQULIUKFDXKPLOO-UHFFFAOYSA-N
XLogP4.10
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole?
The IUPAC name of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole (CID 171111720) is 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole.
What is the SMILES notation for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole?
The canonical SMILES for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole is CC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole?
The InChIKey is QULIUKFDXKPLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)15(20)11-10-14-12-21-22-16(14)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,22).
What are the key properties of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole?
4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole has a molecular weight of 328.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-phenyl-1H-pyrazole is sourced from PubChem (CID 171111720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).