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

C17H20BF3N2O3 — CID 174113191

IUPAC4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
SMILESCC1(C)OB(c2cn(Cc3ccc(O)cc3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(22-14(13)17(19,20)21)9-11-5-7-12(24)8-6-11/h5-8,10,24H,9H2,1-4H3
InChIKeyFIOHLMUSXNEZJG-UHFFFAOYSA-N
MW368.16 g/mol
LogP2.95
Rot. Bonds3

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

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol (PubChem CID 174113191) has the molecular formula C17H20BF3N2O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
PubChem CID174113191
Molecular FormulaC17H20BF3N2O3
Molecular Weight368.16 g/mol
Exact Mass368.15
IUPAC Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
SMILESCC1(C)OB(c2cn(Cc3ccc(O)cc3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(22-14(13)17(19,20)21)9-11-5-7-12(24)8-6-11/h5-8,10,24H,9H2,1-4H3
InChIKeyFIOHLMUSXNEZJG-UHFFFAOYSA-N
XLogP2.95
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol?
The IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol (CID 174113191) is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol?
The canonical SMILES for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol is CC1(C)OB(c2cn(Cc3ccc(O)cc3)nc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol?
The InChIKey is FIOHLMUSXNEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(22-14(13)17(19,20)21)9-11-5-7-12(24)8-6-11/h5-8,10,24H,9H2,1-4H3.
What are the key properties of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol?
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol has a molecular weight of 368.16 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 174113191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).