4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole

C16H26BFN2O2 — CID 171111623

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole
SMILESCc1[nH]nc(CC(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFN2O2/c1-10(2)8-13-12(11(3)19-20-13)9-14(18)17-21-15(4,5)16(6,7)22-17/h9-10H,8H2,1-7H3,(H,19,20)
InChIKeyLYYAKIDXQCSGFY-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.86
Rot. Bonds4

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole (PubChem CID 171111623) has the molecular formula C16H26BFN2O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole
PubChem CID171111623
Molecular FormulaC16H26BFN2O2
Molecular Weight308.21 g/mol
Exact Mass308.21
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole
SMILESCc1[nH]nc(CC(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFN2O2/c1-10(2)8-13-12(11(3)19-20-13)9-14(18)17-21-15(4,5)16(6,7)22-17/h9-10H,8H2,1-7H3,(H,19,20)
InChIKeyLYYAKIDXQCSGFY-UHFFFAOYSA-N
XLogP3.86
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole (CID 171111623) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole is Cc1[nH]nc(CC(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole?
The InChIKey is LYYAKIDXQCSGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFN2O2/c1-10(2)8-13-12(11(3)19-20-13)9-14(18)17-21-15(4,5)16(6,7)22-17/h9-10H,8H2,1-7H3,(H,19,20).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole has a molecular weight of 308.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-(2-methylpropyl)-1H-pyrazole is sourced from PubChem (CID 171111623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).