(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid

C14H21BN2O3S — CID 171371204

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid
SMILESCc1cnn(-c2ccc(B(O)OC(C)(C)C(C)(C)O)s2)c1
InChIInChI=1S/C14H21BN2O3S/c1-10-8-16-17(9-10)12-7-6-11(21-12)15(19)20-14(4,5)13(2,3)18/h6-9,18-19H,1-5H3
InChIKeyFRVYKGIWZNOKKF-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.50
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid (PubChem CID 171371204) has the molecular formula C14H21BN2O3S and a molecular weight of 308.21 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid
PubChem CID171371204
Molecular FormulaC14H21BN2O3S
Molecular Weight308.21 g/mol
Exact Mass308.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid
SMILESCc1cnn(-c2ccc(B(O)OC(C)(C)C(C)(C)O)s2)c1
InChIInChI=1S/C14H21BN2O3S/c1-10-8-16-17(9-10)12-7-6-11(21-12)15(19)20-14(4,5)13(2,3)18/h6-9,18-19H,1-5H3
InChIKeyFRVYKGIWZNOKKF-UHFFFAOYSA-N
XLogP1.50
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid (CID 171371204) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid is Cc1cnn(-c2ccc(B(O)OC(C)(C)C(C)(C)O)s2)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid?
The InChIKey is FRVYKGIWZNOKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3S/c1-10-8-16-17(9-10)12-7-6-11(21-12)15(19)20-14(4,5)13(2,3)18/h6-9,18-19H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid has a molecular weight of 308.21 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(4-methylpyrazol-1-yl)thiophen-2-yl]borinic acid is sourced from PubChem (CID 171371204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).