4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole

C22H25BN2O2 — CID 113249601

IUPAC4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
SMILESCC1(C)OB(c2ccc(Cn3cc(-c4ccccc4)cn3)cc2)OC1(C)C
InChIInChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-10-17(11-13-20)15-25-16-19(14-24-25)18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3
InChIKeyBMQWTXHOSWODJU-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.90
Rot. Bonds4

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

4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole (PubChem CID 113249601) has the molecular formula C22H25BN2O2 and a molecular weight of 360.27 g/mol. Its IUPAC name is 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
PubChem CID113249601
Molecular FormulaC22H25BN2O2
Molecular Weight360.27 g/mol
Exact Mass360.20
IUPAC Name4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
SMILESCC1(C)OB(c2ccc(Cn3cc(-c4ccccc4)cn3)cc2)OC1(C)C
InChIInChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-10-17(11-13-20)15-25-16-19(14-24-25)18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3
InChIKeyBMQWTXHOSWODJU-UHFFFAOYSA-N
XLogP3.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

Fezolamine
CID 54567
1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-Methyl-4-phenyl-1H-pyrazole
CID 13692442
1-Benzyl-1H-pyrazole-4-boronic acid
CID 3352881
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
1-Benzyl-4-phenylpyrazole
CID 42628228
US10617680, Example 111
CID 135355190
US10617680, Example 112
CID 135355316
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
2,7-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44119510
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2H-indazole
CID 57362231

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The IUPAC name of 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole (CID 113249601) is 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole.
What is the SMILES notation for 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The canonical SMILES for 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole is CC1(C)OB(c2ccc(Cn3cc(-c4ccccc4)cn3)cc2)OC1(C)C.
What is the InChIKey of 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The InChIKey is BMQWTXHOSWODJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-10-17(11-13-20)15-25-16-19(14-24-25)18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3.
What are the key properties of 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole has a molecular weight of 360.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole is sourced from PubChem (CID 113249601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).