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

C16H20BF2N3O2 — CID 175058454

IUPAC2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)F)OC1(C)C
InChIInChI=1S/C16H20BF2N3O2/c1-15(2)16(3,4)24-17(23-15)12-10-22(21-13(12)14(18)19)9-11-7-5-6-8-20-11/h5-8,10,14H,9H2,1-4H3
InChIKeyJNYYTRZZSMAEFR-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.56
Rot. Bonds4

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

2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (PubChem CID 175058454) has the molecular formula C16H20BF2N3O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
PubChem CID175058454
Molecular FormulaC16H20BF2N3O2
Molecular Weight335.16 g/mol
Exact Mass335.16
IUPAC Name2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)F)OC1(C)C
InChIInChI=1S/C16H20BF2N3O2/c1-15(2)16(3,4)24-17(23-15)12-10-22(21-13(12)14(18)19)9-11-7-5-6-8-20-11/h5-8,10,14H,9H2,1-4H3
InChIKeyJNYYTRZZSMAEFR-UHFFFAOYSA-N
XLogP2.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one
CID 171111404
1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171526962
2-[[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 156810321
1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 11143376
[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 62949782
2-[(4-propan-2-ylimidazol-1-yl)methyl]pyridine
CID 142663682
acetylene;2-ethylpyridine
CID 145358493
3-(difluoromethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 154582530
[difluoro-[4-phenyl-1-(pyridin-2-ylmethyl)pyrazol-3-yl]methyl]phosphane
CID 170149782
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
CID 174113191
2-[[4-(2,2-dimethylpropyl)pyrazol-1-yl]methyl]pyridine;hydrochloride
CID 161483819
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (CID 175058454) is 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is CC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)F)OC1(C)C.
What is the InChIKey of 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is JNYYTRZZSMAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF2N3O2/c1-15(2)16(3,4)24-17(23-15)12-10-22(21-13(12)14(18)19)9-11-7-5-6-8-20-11/h5-8,10,14H,9H2,1-4H3.
What are the key properties of 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 335.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 175058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).