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

C10H17BN2O4 — CID 167350626

IUPAC[4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
SMILESCc1c(B(O)O)nn(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C10H17BN2O4/c1-6-7(2)13(12-8(6)11(15)16)9(14)17-10(3,4)5/h15-16H,1-5H3
InChIKeyPCLZKUBUWJUMPJ-UHFFFAOYSA-N
MW240.07 g/mol
LogP-0.04
Rot. Bonds1

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

[4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid (PubChem CID 167350626) has the molecular formula C10H17BN2O4 and a molecular weight of 240.07 g/mol. Its IUPAC name is [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
PubChem CID167350626
Molecular FormulaC10H17BN2O4
Molecular Weight240.07 g/mol
Exact Mass240.13
IUPAC Name[4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
SMILESCc1c(B(O)O)nn(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C10H17BN2O4/c1-6-7(2)13(12-8(6)11(15)16)9(14)17-10(3,4)5/h15-16H,1-5H3
InChIKeyPCLZKUBUWJUMPJ-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-3,5-dimethylpyrazole-4-boronic acid
CID 46739812
1-Boc-3-methylpyrazole-5-boronic acid
CID 53216326
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
Tert-butyl 4-ethyl-3,5-dimethylpyrazole-1-carboxylate
CID 68090459
Tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 89142812
[3,5-Dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90113533
tert-butyl 3,4,5-trimethyl-1H-pyrazole-1-carboxylate
CID 90768571
CID 123934355
CID 123934355
tert-Butyl 3-iodo-4,5-dimethyl-1H-pyrazole-1-carboxylate
CID 130205932
Tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane
CID 143769979

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The IUPAC name of [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid (CID 167350626) is [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid.
What is the SMILES notation for [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The canonical SMILES for [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid is Cc1c(B(O)O)nn(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The InChIKey is PCLZKUBUWJUMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O4/c1-6-7(2)13(12-8(6)11(15)16)9(14)17-10(3,4)5/h15-16H,1-5H3.
What are the key properties of [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
[4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-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 [4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid is sourced from PubChem (CID 167350626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).