tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole

C22H37BrN4O4 — CID 159155368

IUPACtert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole
SMILESCC(C)(C)OC(=O)C(C)(C)Br.CC(C)(C)OC(=O)C(C)(C)n1cccn1.c1cn[nH]c1
InChIInChI=1S/C11H18N2O2.C8H15BrO2.C3H4N2/c1-10(2,3)15-9(14)11(4,5)13-8-6-7-12-13;1-7(2,3)11-6(10)8(4,5)9;1-2-4-5-3-1/h6-8H,1-5H3;1-5H3;1-3H,(H,4,5)
InChIKeyKJVCNYSPRQABFI-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole

tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole (PubChem CID 159155368) has the molecular formula C22H37BrN4O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole
PubChem CID159155368
Molecular FormulaC22H37BrN4O4
Molecular Weight501.47 g/mol
Exact Mass500.20
IUPAC Nametert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole
SMILESCC(C)(C)OC(=O)C(C)(C)Br.CC(C)(C)OC(=O)C(C)(C)n1cccn1.c1cn[nH]c1
InChIInChI=1S/C11H18N2O2.C8H15BrO2.C3H4N2/c1-10(2,3)15-9(14)11(4,5)13-8-6-7-12-13;1-7(2,3)11-6(10)8(4,5)9;1-2-4-5-3-1/h6-8H,1-5H3;1-5H3;1-3H,(H,4,5)
InChIKeyKJVCNYSPRQABFI-UHFFFAOYSA-N
XLogP4.87
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole?
The IUPAC name of tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole (CID 159155368) is tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole.
What is the SMILES notation for tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole?
The canonical SMILES for tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole is CC(C)(C)OC(=O)C(C)(C)Br.CC(C)(C)OC(=O)C(C)(C)n1cccn1.c1cn[nH]c1.
What is the InChIKey of tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole?
The InChIKey is KJVCNYSPRQABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C8H15BrO2.C3H4N2/c1-10(2,3)15-9(14)11(4,5)13-8-6-7-12-13;1-7(2,3)11-6(10)8(4,5)9;1-2-4-5-3-1/h6-8H,1-5H3;1-5H3;1-3H,(H,4,5).
What are the key properties of tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole?
tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole has a molecular weight of 501.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole is sourced from PubChem (CID 159155368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).