[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid

C9H15BN2O4 — CID 53216326

IUPAC[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid
SMILESCc1cc(B(O)O)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15BN2O4/c1-6-5-7(10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3
InChIKeyJCGANVBFCXPIOL-UHFFFAOYSA-N
MW226.04 g/mol
LogP-0.35
Rot. Bonds1

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

[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid (PubChem CID 53216326) has the molecular formula C9H15BN2O4 and a molecular weight of 226.04 g/mol. Its IUPAC name is [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid
PubChem CID53216326
Molecular FormulaC9H15BN2O4
Molecular Weight226.04 g/mol
Exact Mass226.11
IUPAC Name[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid
SMILESCc1cc(B(O)O)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15BN2O4/c1-6-5-7(10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3
InChIKeyJCGANVBFCXPIOL-UHFFFAOYSA-N
XLogP-0.35
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 5-0.35
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-BOC-3,5-dimethylpyrazole-4-boronic acid
CID 46739812
tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
CID 66521441
1-Boc-3-trifluoromethylpyrazole-5-boronic acid
CID 57415750
Trifluoro-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boranuide
CID 165983521
Tert-butyl 3,5-dimethyl-1h-pyrazole-1-carboxylate
CID 10987184
5-Methyl-pyrazole-1-carboxylic acid tert-butyl ester
CID 21845879
3-Iodo-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester
CID 58110313
Tert-butyl 3-bromo-5-methyl-1h-pyrazole-1-carboxylate
CID 58778040
[5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid
CID 142769664
CID 162737335
CID 162737335
(1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrazol-3-yl)boronic acid
CID 165985020
(1-(tert-Butoxycarbonyl)-4,5-dimethyl-1H-pyrazol-3-yl)boronic acid
CID 167350626

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid?
The IUPAC name of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid (CID 53216326) is [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid.
What is the SMILES notation for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid?
The canonical SMILES for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid is Cc1cc(B(O)O)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid?
The InChIKey is JCGANVBFCXPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O4/c1-6-5-7(10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3.
What are the key properties of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid?
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid has a molecular weight of 226.04 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-5-yl]boronic acid is sourced from PubChem (CID 53216326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).