ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate

C13H21BrN2O2 — CID 145329445

IUPACethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)n(C2CCCC2)n1
InChIInChI=1S/C11H15BrN2O2.C2H6/c1-2-16-11(15)9-7-10(12)14(13-9)8-5-3-4-6-8;1-2/h7-8H,2-6H2,1H3;1-2H3
InChIKeyXWQNMANVLZKKEV-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.96
Rot. Bonds3

About ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate

ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate (PubChem CID 145329445) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
PubChem CID145329445
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Nameethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)n(C2CCCC2)n1
InChIInChI=1S/C11H15BrN2O2.C2H6/c1-2-16-11(15)9-7-10(12)14(13-9)8-5-3-4-6-8;1-2/h7-8H,2-6H2,1H3;1-2H3
InChIKeyXWQNMANVLZKKEV-UHFFFAOYSA-N
XLogP3.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-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 ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate?
The IUPAC name of ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate (CID 145329445) is ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate is CC.CCOC(=O)c1cc(Br)n(C2CCCC2)n1.
What is the InChIKey of ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate?
The InChIKey is XWQNMANVLZKKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2.C2H6/c1-2-16-11(15)9-7-10(12)14(13-9)8-5-3-4-6-8;1-2/h7-8H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate?
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate has a molecular weight of 317.23 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate is sourced from PubChem (CID 145329445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).