2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid

C14H27BN2O6 — CID 160621403

IUPAC2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)cn1.CC(C)(O)C(C)(C)O
InChIInChI=1S/C8H13BN2O4.C6H14O2/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14;1-5(2,7)6(3,4)8/h4-5,13-14H,1-3H3;7-8H,1-4H3
InChIKeyRGTBNUONBLKGCK-UHFFFAOYSA-N
MW330.19 g/mol
LogP-0.13
Rot. Bonds2

About 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid

2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid (PubChem CID 160621403) has the molecular formula C14H27BN2O6 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
PubChem CID160621403
Molecular FormulaC14H27BN2O6
Molecular Weight330.19 g/mol
Exact Mass330.20
IUPAC Name2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)cn1.CC(C)(O)C(C)(C)O
InChIInChI=1S/C8H13BN2O4.C6H14O2/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14;1-5(2,7)6(3,4)8/h4-5,13-14H,1-3H3;7-8H,1-4H3
InChIKeyRGTBNUONBLKGCK-UHFFFAOYSA-N
XLogP-0.13
TPSA125.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
CID 134821945
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
CID 90729528
tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
CID 158312194
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
CID 140618184
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl 4-(6-ethenylpyrazolo[1,5-a]pyrazin-4-yl)pyrazole-1-carboxylate
CID 130355845

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid (CID 160621403) is 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid is CC(C)(C)OC(=O)n1cc(B(O)O)cn1.CC(C)(O)C(C)(C)O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The InChIKey is RGTBNUONBLKGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O4.C6H14O2/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14;1-5(2,7)6(3,4)8/h4-5,13-14H,1-3H3;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid has a molecular weight of 330.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 160621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).