1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate

C11H15BrN2O4 — CID 146270204

IUPAC1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
SMILESCCOC(=O)c1cc(Br)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN2O4/c1-5-17-9(15)7-6-8(12)13-14(7)10(16)18-11(2,3)4/h6H,5H2,1-4H3
InChIKeyNXOKNBSPQANGTK-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.61
Rot. Bonds2

About 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate (PubChem CID 146270204) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
PubChem CID146270204
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
SMILESCCOC(=O)c1cc(Br)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN2O4/c1-5-17-9(15)7-6-8(12)13-14(7)10(16)18-11(2,3)4/h6H,5H2,1-4H3
InChIKeyNXOKNBSPQANGTK-UHFFFAOYSA-N
XLogP2.61
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate (CID 146270204) is 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate is CCOC(=O)c1cc(Br)nn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate?
The InChIKey is NXOKNBSPQANGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-5-17-9(15)7-6-8(12)13-14(7)10(16)18-11(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate has a molecular weight of 319.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate is sourced from PubChem (CID 146270204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).