(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C10H18BClN2O3 — CID 89499710

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCn1ncc(Cl)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C10H18BClN2O3/c1-9(2,15)10(3,4)17-11(16)8-7(12)6-13-14(8)5/h6,15-16H,1-5H3
InChIKeyOZWYXDLLYKHZNU-UHFFFAOYSA-N
MW260.53 g/mol
LogP0.33
Rot. Bonds4

About (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 89499710) has the molecular formula C10H18BClN2O3 and a molecular weight of 260.53 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID89499710
Molecular FormulaC10H18BClN2O3
Molecular Weight260.53 g/mol
Exact Mass260.11
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCn1ncc(Cl)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C10H18BClN2O3/c1-9(2,15)10(3,4)17-11(16)8-7(12)6-13-14(8)5/h6,15-16H,1-5H3
InChIKeyOZWYXDLLYKHZNU-UHFFFAOYSA-N
XLogP0.33
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.53
LogP ≤ 50.33
H-Bond Donors ≤ 52
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-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 89499710) is (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cn1ncc(Cl)c1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is OZWYXDLLYKHZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BClN2O3/c1-9(2,15)10(3,4)17-11(16)8-7(12)6-13-14(8)5/h6,15-16H,1-5H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 260.53 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 89499710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).