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

C9H15BN2O5 — CID 142769664

IUPAC[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid
SMILESCc1cc(OB(O)O)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15BN2O5/c1-6-5-7(17-10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3
InChIKeyWNGFHYASSCUTTL-UHFFFAOYSA-N
MW242.04 g/mol
LogP0.32
Rot. Bonds2

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

[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid (PubChem CID 142769664) has the molecular formula C9H15BN2O5 and a molecular weight of 242.04 g/mol. Its IUPAC name is [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid.

Molecular Properties

Compound Name[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid
PubChem CID142769664
Molecular FormulaC9H15BN2O5
Molecular Weight242.04 g/mol
Exact Mass242.11
IUPAC Name[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid
SMILESCc1cc(OB(O)O)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H15BN2O5/c1-6-5-7(17-10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3
InChIKeyWNGFHYASSCUTTL-UHFFFAOYSA-N
XLogP0.32
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.04
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-3-methylpyrazole-5-boronic acid
CID 53216326
Tert-butyl 5-(difluoromethoxy)-3-(difluoromethyl)pyrazole-1-carboxylate
CID 169749663
Tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate
CID 170700964
(1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrazol-3-yl)boronic acid
CID 165985020
CID 167350707
CID 167350707
[4,5-Dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid
CID 178855002
ethyl 5-methoxy-3-methyl-1H-pyrazole-1-carboxylate
CID 24976633

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid?
The IUPAC name of [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid (CID 142769664) is [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid.
What is the SMILES notation for [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid?
The canonical SMILES for [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid is Cc1cc(OB(O)O)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid?
The InChIKey is WNGFHYASSCUTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O5/c1-6-5-7(17-10(14)15)12(11-6)8(13)16-9(2,3)4/h5,14-15H,1-4H3.
What are the key properties of [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid?
[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid has a molecular weight of 242.04 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]oxyboronic acid is sourced from PubChem (CID 142769664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).