ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate

C8H11BrN2O2 — CID 719633

IUPACethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKeyISCGRIWEGHGXSD-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.67
Rot. Bonds2

About ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate

ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 719633) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate
PubChem CID719633
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nameethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKeyISCGRIWEGHGXSD-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate (CID 719633) is ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is ISCGRIWEGHGXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3.
What are the key properties of ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate?
ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 719633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).