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

C16H18BF4N3O2 — CID 168831965

IUPAC3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)nn1-c1cncc(F)c1
InChIInChI=1S/C16H18BF4N3O2/c1-9-12(17-25-14(2,3)15(4,5)26-17)13(16(19,20)21)23-24(9)11-6-10(18)7-22-8-11/h6-8H,1-5H3
InChIKeyCSKVNUBABOGCJD-UHFFFAOYSA-N
MW371.14 g/mol
LogP3.03
Rot. Bonds2

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

3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 168831965) has the molecular formula C16H18BF4N3O2 and a molecular weight of 371.14 g/mol. Its IUPAC name is 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID168831965
Molecular FormulaC16H18BF4N3O2
Molecular Weight371.14 g/mol
Exact Mass371.14
IUPAC Name3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)nn1-c1cncc(F)c1
InChIInChI=1S/C16H18BF4N3O2/c1-9-12(17-25-14(2,3)15(4,5)26-17)13(16(19,20)21)23-24(9)11-6-10(18)7-22-8-11/h6-8H,1-5H3
InChIKeyCSKVNUBABOGCJD-UHFFFAOYSA-N
XLogP3.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 53.03
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 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 168831965) is 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine is Cc1c(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)nn1-c1cncc(F)c1.
What is the InChIKey of 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is CSKVNUBABOGCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF4N3O2/c1-9-12(17-25-14(2,3)15(4,5)26-17)13(16(19,20)21)23-24(9)11-6-10(18)7-22-8-11/h6-8H,1-5H3.
What are the key properties of 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 371.14 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 168831965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).