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

C16H21BN2O3 — CID 131631745

IUPAC3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
SMILESCC1(C)OB(c2cnn(Cc3cccc(O)c3)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)13-9-18-19(11-13)10-12-6-5-7-14(20)8-12/h5-9,11,20H,10H2,1-4H3
InChIKeyDTSKOWRWSYCWFM-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.94
Rot. Bonds3

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

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol (PubChem CID 131631745) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
PubChem CID131631745
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
SMILESCC1(C)OB(c2cnn(Cc3cccc(O)c3)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)13-9-18-19(11-13)10-12-6-5-7-14(20)8-12/h5-9,11,20H,10H2,1-4H3
InChIKeyDTSKOWRWSYCWFM-UHFFFAOYSA-N
XLogP1.94
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
1-[(4-propan-2-ylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 137333341
1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90030592
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142557074
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815387
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122240505
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
CID 139207846

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol (CID 131631745) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol is CC1(C)OB(c2cnn(Cc3cccc(O)c3)c2)OC1(C)C.
What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol?
The InChIKey is DTSKOWRWSYCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)13-9-18-19(11-13)10-12-6-5-7-14(20)8-12/h5-9,11,20H,10H2,1-4H3.
What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol?
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol has a molecular weight of 300.17 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 131631745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).