ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate

C13H14BrN3O2 — CID 118626278

IUPACethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(Br)n2)c1CC
InChIInChI=1S/C13H14BrN3O2/c1-3-10-9(13(18)19-4-2)8-15-17(10)12-7-5-6-11(14)16-12/h5-8H,3-4H2,1-2H3
InChIKeyVNZPXEMLXFCTOV-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.77
Rot. Bonds4

About ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate

ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate (PubChem CID 118626278) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate
PubChem CID118626278
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Nameethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(Br)n2)c1CC
InChIInChI=1S/C13H14BrN3O2/c1-3-10-9(13(18)19-4-2)8-15-17(10)12-7-5-6-11(14)16-12/h5-8H,3-4H2,1-2H3
InChIKeyVNZPXEMLXFCTOV-UHFFFAOYSA-N
XLogP2.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate (CID 118626278) is ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(Br)n2)c1CC.
What is the InChIKey of ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate?
The InChIKey is VNZPXEMLXFCTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-10-9(13(18)19-4-2)8-15-17(10)12-7-5-6-11(14)16-12/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate?
ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate has a molecular weight of 324.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 118626278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).