3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole

C17H22BFN2O — CID 151510962

IUPAC3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole
SMILESCn1cc(B2CC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H22BFN2O/c1-16(2)11-18(22-17(16,3)4)14-10-21(5)20-15(14)12-6-8-13(19)9-7-12/h6-10H,11H2,1-5H3
InChIKeyPSLQTZYXBDPINC-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.26
Rot. Bonds2

About 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole

3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole (PubChem CID 151510962) has the molecular formula C17H22BFN2O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole
PubChem CID151510962
Molecular FormulaC17H22BFN2O
Molecular Weight300.19 g/mol
Exact Mass300.18
IUPAC Name3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole
SMILESCn1cc(B2CC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H22BFN2O/c1-16(2)11-18(22-17(16,3)4)14-10-21(5)20-15(14)12-6-8-13(19)9-7-12/h6-10H,11H2,1-5H3
InChIKeyPSLQTZYXBDPINC-UHFFFAOYSA-N
XLogP3.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)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 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole (CID 151510962) is 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole is Cn1cc(B2CC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole?
The InChIKey is PSLQTZYXBDPINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O/c1-16(2)11-18(22-17(16,3)4)14-10-21(5)20-15(14)12-6-8-13(19)9-7-12/h6-10H,11H2,1-5H3.
What are the key properties of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole?
3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole has a molecular weight of 300.19 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole is sourced from PubChem (CID 151510962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).