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

C18H23BF3N3O2 — CID 155713958

IUPAC4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine
SMILESCCC(c1ccnc(C(F)(F)F)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H23BF3N3O2/c1-6-14(12-7-8-23-15(9-12)18(20,21)22)25-11-13(10-24-25)19-26-16(2,3)17(4,5)27-19/h7-11,14H,6H2,1-5H3
InChIKeyPSYAVDQTOJAZNF-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.60
Rot. Bonds4

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

4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine (PubChem CID 155713958) has the molecular formula C18H23BF3N3O2 and a molecular weight of 381.21 g/mol. Its IUPAC name is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine
PubChem CID155713958
Molecular FormulaC18H23BF3N3O2
Molecular Weight381.21 g/mol
Exact Mass381.18
IUPAC Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine
SMILESCCC(c1ccnc(C(F)(F)F)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H23BF3N3O2/c1-6-14(12-7-8-23-15(9-12)18(20,21)22)25-11-13(10-24-25)19-26-16(2,3)17(4,5)27-19/h7-11,14H,6H2,1-5H3
InChIKeyPSYAVDQTOJAZNF-UHFFFAOYSA-N
XLogP3.60
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine 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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine (CID 155713958) is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine is CCC(c1ccnc(C(F)(F)F)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine?
The InChIKey is PSYAVDQTOJAZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3N3O2/c1-6-14(12-7-8-23-15(9-12)18(20,21)22)25-11-13(10-24-25)19-26-16(2,3)17(4,5)27-19/h7-11,14H,6H2,1-5H3.
What are the key properties of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine?
4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine has a molecular weight of 381.21 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 155713958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).