4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C9H14BClN2O2 — CID 139022839

IUPAC4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2[nH]ncc2Cl)OC1(C)C
InChIInChI=1S/C9H14BClN2O2/c1-8(2)9(3,4)15-10(14-8)7-6(11)5-12-13-7/h5H,1-4H3,(H,12,13)
InChIKeyUXEGLBGGOJIZEF-UHFFFAOYSA-N
MW228.49 g/mol
LogP1.36
Rot. Bonds1

About 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 139022839) has the molecular formula C9H14BClN2O2 and a molecular weight of 228.49 g/mol. Its IUPAC name is 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID139022839
Molecular FormulaC9H14BClN2O2
Molecular Weight228.49 g/mol
Exact Mass228.08
IUPAC Name4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2[nH]ncc2Cl)OC1(C)C
InChIInChI=1S/C9H14BClN2O2/c1-8(2)9(3,4)15-10(14-8)7-6(11)5-12-13-7/h5H,1-4H3,(H,12,13)
InChIKeyUXEGLBGGOJIZEF-UHFFFAOYSA-N
XLogP1.36
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 139022839) is 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2[nH]ncc2Cl)OC1(C)C.
What is the InChIKey of 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is UXEGLBGGOJIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BClN2O2/c1-8(2)9(3,4)15-10(14-8)7-6(11)5-12-13-7/h5H,1-4H3,(H,12,13).
What are the key properties of 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 228.49 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 139022839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).