ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate

C9H13BrN2O3 — CID 164538576

IUPACethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(OCC)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-4-14-8-6(10)7(11-12(8)3)9(13)15-5-2/h4-5H2,1-3H3
InChIKeyXYQOSHDDJPSUPV-UHFFFAOYSA-N
MW277.12 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate

ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate (PubChem CID 164538576) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
PubChem CID164538576
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Nameethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(OCC)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-4-14-8-6(10)7(11-12(8)3)9(13)15-5-2/h4-5H2,1-3H3
InChIKeyXYQOSHDDJPSUPV-UHFFFAOYSA-N
XLogP1.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
CID 167201572
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
ethyl 4-hydroxy-1-methyl-6-oxopyridazine-3-carboxylate
CID 89128623
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
ethyl 3-bromo-6-fluoropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 118679621
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate (CID 164538576) is ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(OCC)c1Br.
What is the InChIKey of ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate?
The InChIKey is XYQOSHDDJPSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-4-14-8-6(10)7(11-12(8)3)9(13)15-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate?
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate has a molecular weight of 277.12 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 164538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).