5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole

C11H10BClN2O2 — CID 140829473

IUPAC5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole
SMILESCn1nccc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BClN2O2/c1-15-11(2-3-14-15)8-5-9-7(4-10(8)13)6-17-12(9)16/h2-5,16H,6H2,1H3
InChIKeyAARNTEXXADYPQC-UHFFFAOYSA-N
MW248.48 g/mol
LogP0.96
Rot. Bonds1

About 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole

5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole (PubChem CID 140829473) has the molecular formula C11H10BClN2O2 and a molecular weight of 248.48 g/mol. Its IUPAC name is 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole
PubChem CID140829473
Molecular FormulaC11H10BClN2O2
Molecular Weight248.48 g/mol
Exact Mass248.05
IUPAC Name5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole
SMILESCn1nccc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BClN2O2/c1-15-11(2-3-14-15)8-5-9-7(4-10(8)13)6-17-12(9)16/h2-5,16H,6H2,1H3
InChIKeyAARNTEXXADYPQC-UHFFFAOYSA-N
XLogP0.96
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 50.96
H-Bond Donors ≤ 51
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 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole?
The IUPAC name of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole (CID 140829473) is 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole.
What is the SMILES notation for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole?
The canonical SMILES for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole is Cn1nccc1-c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole?
The InChIKey is AARNTEXXADYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClN2O2/c1-15-11(2-3-14-15)8-5-9-7(4-10(8)13)6-17-12(9)16/h2-5,16H,6H2,1H3.
What are the key properties of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole?
5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole has a molecular weight of 248.48 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrazole is sourced from PubChem (CID 140829473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).