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

C18H22BF3N2O2 — CID 134961553

IUPAC1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BF3N2O2/c1-11-14(19-25-16(2,3)17(4,5)26-19)15(24(6)23-11)12-7-9-13(10-8-12)18(20,21)22/h7-10H,1-6H3
InChIKeyMVWPUMGWJLWKNX-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.71
Rot. Bonds2

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

1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 134961553) has the molecular formula C18H22BF3N2O2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID134961553
Molecular FormulaC18H22BF3N2O2
Molecular Weight366.19 g/mol
Exact Mass366.17
IUPAC Name1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BF3N2O2/c1-11-14(19-25-16(2,3)17(4,5)26-19)15(24(6)23-11)12-7-9-13(10-8-12)18(20,21)22/h7-10H,1-6H3
InChIKeyMVWPUMGWJLWKNX-UHFFFAOYSA-N
XLogP3.71
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]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

1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-indazole
CID 59519563
1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 89835912
1,3-dimethyl-5-[[4-[4-(trifluoromethyl)phenyl]-4H-pyrazol-1-ium-1-yl]methyl]pyrazole
CID 137796700
1-Phenyl-3-(trifluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-1H-pyrazole
CID 42639219
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 101867281
1-Methyl-3-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 101899463
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 135064093
3,5-Dimethyl-4-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 146165853
1-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole
CID 164681257
1,3-Dimethyl-4-phenyl-5-(trifluoromethyl)pyrazole
CID 12008483
1-Methyl-3-phenyl-5-trifluoromethyl-1H-pyrazole
CID 10489413
1-Methyl-3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 10610066

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 134961553) is 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole is Cc1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is MVWPUMGWJLWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF3N2O2/c1-11-14(19-25-16(2,3)17(4,5)26-19)15(24(6)23-11)12-7-9-13(10-8-12)18(20,21)22/h7-10H,1-6H3.
What are the key properties of 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 366.19 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 134961553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).