ethyl 1-bromopyrazole-4-carboxylate

C6H7BrN2O2 — CID 139403370

IUPACethyl 1-bromopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Br)c1
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-3-8-9(7)4-5/h3-4H,2H2,1H3
InChIKeyOXFWHZLSAMSWAQ-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.22
Rot. Bonds2

About ethyl 1-bromopyrazole-4-carboxylate

ethyl 1-bromopyrazole-4-carboxylate (PubChem CID 139403370) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is ethyl 1-bromopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromopyrazole-4-carboxylate
PubChem CID139403370
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Nameethyl 1-bromopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Br)c1
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-3-8-9(7)4-5/h3-4H,2H2,1H3
InChIKeyOXFWHZLSAMSWAQ-UHFFFAOYSA-N
XLogP1.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-bromopyrazole-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

Related Compounds

methyl 1-bromopyrazole-4-carboxylate
CID 151417715
ethyl 1-(1-amino-2-methylpropan-2-yl)pyrazole-4-carboxylate
CID 104523331
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bromopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-bromopyrazole-4-carboxylate (CID 139403370) is ethyl 1-bromopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-bromopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-bromopyrazole-4-carboxylate is CCOC(=O)c1cnn(Br)c1.
What is the InChIKey of ethyl 1-bromopyrazole-4-carboxylate?
The InChIKey is OXFWHZLSAMSWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-3-8-9(7)4-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 1-bromopyrazole-4-carboxylate?
ethyl 1-bromopyrazole-4-carboxylate has a molecular weight of 219.04 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromopyrazole-4-carboxylate is sourced from PubChem (CID 139403370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).