ethyl 3-bromo-1-methylpyrazole-5-carboxylate

C7H9BrN2O2 — CID 131103850

IUPACethyl 3-bromo-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Br)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)9-10(5)2/h4H,3H2,1-2H3
InChIKeyOXPUXKIMNIXROQ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.36
Rot. Bonds2

About ethyl 3-bromo-1-methylpyrazole-5-carboxylate

ethyl 3-bromo-1-methylpyrazole-5-carboxylate (PubChem CID 131103850) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is ethyl 3-bromo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-methylpyrazole-5-carboxylate
PubChem CID131103850
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Nameethyl 3-bromo-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Br)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)9-10(5)2/h4H,3H2,1-2H3
InChIKeyOXPUXKIMNIXROQ-UHFFFAOYSA-N
XLogP1.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-bromo-1-methylpyrazole-5-carboxylate (CID 131103850) is ethyl 3-bromo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(Br)nn1C.
What is the InChIKey of ethyl 3-bromo-1-methylpyrazole-5-carboxylate?
The InChIKey is OXPUXKIMNIXROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)9-10(5)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-1-methylpyrazole-5-carboxylate?
ethyl 3-bromo-1-methylpyrazole-5-carboxylate has a molecular weight of 233.06 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 131103850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).