ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate

C9H13BrN2O2 — CID 13285467

IUPACethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CBr
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(2)11-12(3)7(8)5-10/h4-5H2,1-3H3
InChIKeyHYTZCYRLEGYOGM-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.80
Rot. Bonds3

About ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate

ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 13285467) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate
PubChem CID13285467
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nameethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CBr
InChIInChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(2)11-12(3)7(8)5-10/h4-5H2,1-3H3
InChIKeyHYTZCYRLEGYOGM-UHFFFAOYSA-N
XLogP1.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate (CID 13285467) is ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C)c1CBr.
What is the InChIKey of ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is HYTZCYRLEGYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-14-9(13)8-6(2)11-12(3)7(8)5-10/h4-5H2,1-3H3.
What are the key properties of ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate?
ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 13285467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).