1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C15H19BN2O2 — CID 66711858

IUPAC1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccccc2-n2cccn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-5-6-9-13(12)18-11-7-10-17-18/h5-11H,1-4H3
InChIKeyNTWDCPOBDXYIDN-UHFFFAOYSA-N
MW270.14 g/mol
LogP2.17
Rot. Bonds2

About 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 66711858) has the molecular formula C15H19BN2O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID66711858
Molecular FormulaC15H19BN2O2
Molecular Weight270.14 g/mol
Exact Mass270.15
IUPAC Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccccc2-n2cccn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-5-6-9-13(12)18-11-7-10-17-18/h5-11H,1-4H3
InChIKeyNTWDCPOBDXYIDN-UHFFFAOYSA-N
XLogP2.17
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 66711858) is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is CC1(C)OB(c2ccccc2-n2cccn2)OC1(C)C.
What is the InChIKey of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is NTWDCPOBDXYIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-5-6-9-13(12)18-11-7-10-17-18/h5-11H,1-4H3.
What are the key properties of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 270.14 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 66711858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).