[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H29BN2O5 — CID 90113533

IUPAC[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H29BN2O5/c1-10-12(17(22)24-16(8,9)15(6,7)21)11(2)19(18-10)13(20)23-14(3,4)5/h21-22H,1-9H3
InChIKeySNTFDWWVIREYNM-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.54
Rot. Bonds4

About [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 90113533) has the molecular formula C16H29BN2O5 and a molecular weight of 340.23 g/mol. Its IUPAC name is [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID90113533
Molecular FormulaC16H29BN2O5
Molecular Weight340.23 g/mol
Exact Mass340.22
IUPAC Name[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H29BN2O5/c1-10-12(17(22)24-16(8,9)15(6,7)21)11(2)19(18-10)13(20)23-14(3,4)5/h21-22H,1-9H3
InChIKeySNTFDWWVIREYNM-UHFFFAOYSA-N
XLogP1.54
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 90113533) is [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is SNTFDWWVIREYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O5/c1-10-12(17(22)24-16(8,9)15(6,7)21)11(2)19(18-10)13(20)23-14(3,4)5/h21-22H,1-9H3.
What are the key properties of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 340.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 90113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).