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

C15H24BFN2O2 — CID 171111612

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-1H-pyrazole
SMILESCc1[nH]nc(C(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFN2O2/c1-9(2)13-11(10(3)18-19-13)8-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19)
InChIKeyMJFRGQRPWINXRB-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.78
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-1H-pyrazole (PubChem CID 171111612) has the molecular formula C15H24BFN2O2 and a molecular weight of 294.18 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-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-1H-pyrazole
PubChem CID171111612
Molecular FormulaC15H24BFN2O2
Molecular Weight294.18 g/mol
Exact Mass294.19
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-1H-pyrazole
SMILESCc1[nH]nc(C(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFN2O2/c1-9(2)13-11(10(3)18-19-13)8-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19)
InChIKeyMJFRGQRPWINXRB-UHFFFAOYSA-N
XLogP3.78
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-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-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-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-propan-2-yl-1H-pyrazole (CID 171111612) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1H-pyrazole is Cc1[nH]nc(C(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-propan-2-yl-1H-pyrazole?
The InChIKey is MJFRGQRPWINXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFN2O2/c1-9(2)13-11(10(3)18-19-13)8-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19).
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-propan-2-yl-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-propan-2-yl-1H-pyrazole has a molecular weight of 294.18 g/mol, XLogP of 3.78, 3 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-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 171111612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).