2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine

C17H21BF3N3O2 — CID 175063889

IUPAC2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
SMILESCc1nn(Cc2cccc(C(F)(F)F)n2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BF3N3O2/c1-11-13(18-25-15(2,3)16(4,5)26-18)10-24(23-11)9-12-7-6-8-14(22-12)17(19,20)21/h6-8,10H,9H2,1-5H3
InChIKeyKDSWYZMTRXOORQ-UHFFFAOYSA-N
MW367.18 g/mol
LogP2.95
Rot. Bonds3

About 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine

2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 175063889) has the molecular formula C17H21BF3N3O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
PubChem CID175063889
Molecular FormulaC17H21BF3N3O2
Molecular Weight367.18 g/mol
Exact Mass367.17
IUPAC Name2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
SMILESCc1nn(Cc2cccc(C(F)(F)F)n2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BF3N3O2/c1-11-13(18-25-15(2,3)16(4,5)26-18)10-24(23-11)9-12-7-6-8-14(22-12)17(19,20)21/h6-8,10H,9H2,1-5H3
InChIKeyKDSWYZMTRXOORQ-UHFFFAOYSA-N
XLogP2.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine (CID 175063889) is 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine is Cc1nn(Cc2cccc(C(F)(F)F)n2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is KDSWYZMTRXOORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BF3N3O2/c1-11-13(18-25-15(2,3)16(4,5)26-18)10-24(23-11)9-12-7-6-8-14(22-12)17(19,20)21/h6-8,10H,9H2,1-5H3.
What are the key properties of 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 367.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 175063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).