(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H23BN2O3 — CID 66915357

IUPAC(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cn[nH]c1Cc1ccccc1
InChIInChI=1S/C16H23BN2O3/c1-15(2,20)16(3,4)22-17(21)13-11-18-19-14(13)10-12-8-6-5-7-9-12/h5-9,11,20-21H,10H2,1-4H3,(H,18,19)
InChIKeyGJYGNHYWXMEDGX-UHFFFAOYSA-N
MW302.18 g/mol
LogP1.25
Rot. Bonds6

About (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 66915357) has the molecular formula C16H23BN2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID66915357
Molecular FormulaC16H23BN2O3
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC Name(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cn[nH]c1Cc1ccccc1
InChIInChI=1S/C16H23BN2O3/c1-15(2,20)16(3,4)22-17(21)13-11-18-19-14(13)10-12-8-6-5-7-9-12/h5-9,11,20-21H,10H2,1-4H3,(H,18,19)
InChIKeyGJYGNHYWXMEDGX-UHFFFAOYSA-N
XLogP1.25
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 66915357) is (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cn[nH]c1Cc1ccccc1.
What is the InChIKey of (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is GJYGNHYWXMEDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O3/c1-15(2,20)16(3,4)22-17(21)13-11-18-19-14(13)10-12-8-6-5-7-9-12/h5-9,11,20-21H,10H2,1-4H3,(H,18,19).
What are the key properties of (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 302.18 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 66915357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).