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

C10H17BN2O4 — CID 46739812

IUPAC[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)O
InChIInChI=1S/C10H17BN2O4/c1-6-8(11(15)16)7(2)13(12-6)9(14)17-10(3,4)5/h15-16H,1-5H3
InChIKeyQOJROSVHDGVEAI-UHFFFAOYSA-N
MW240.07 g/mol
LogP-0.04
Rot. Bonds1

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

[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid (PubChem CID 46739812) has the molecular formula C10H17BN2O4 and a molecular weight of 240.07 g/mol. Its IUPAC name is [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
PubChem CID46739812
Molecular FormulaC10H17BN2O4
Molecular Weight240.07 g/mol
Exact Mass240.13
IUPAC Name[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)O
InChIInChI=1S/C10H17BN2O4/c1-6-8(11(15)16)7(2)13(12-6)9(14)17-10(3,4)5/h15-16H,1-5H3
InChIKeyQOJROSVHDGVEAI-UHFFFAOYSA-N
XLogP-0.04
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 16218387
1-Boc-3-methylpyrazole-5-boronic acid
CID 53216326
Tert-butyl 3-(difluoromethyl)-4,5-dimethylpyrazole-1-carboxylate
CID 169749354
Tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 178259975
Tert-butyl 3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 178260231
Tert-butyl 5-ethyl-4-fluoro-3-methylpyrazole-1-carboxylate
CID 178646615
tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate
CID 7537494
Tert-butyl 3,5-dimethyl-1h-pyrazole-1-carboxylate
CID 10987184
tert-Butyl 4-bromo-3,5-dimethyl-1H-pyrazole-1-carboxylate
CID 46739794
5-Tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66699946
Tert-butyl 4-tert-butyl-3,5-dimethylpyrazole-1-carboxylate
CID 68073020
Tert-butyl 4-ethyl-3,5-dimethylpyrazole-1-carboxylate
CID 68090459

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid (CID 46739812) is [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid is Cc1nn(C(=O)OC(C)(C)C)c(C)c1B(O)O.
What is the InChIKey of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
The InChIKey is QOJROSVHDGVEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O4/c1-6-8(11(15)16)7(2)13(12-6)9(14)17-10(3,4)5/h15-16H,1-5H3.
What are the key properties of [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid?
[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid has a molecular weight of 240.07 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 46739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).