ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate

C13H9BrFN3O2 — CID 107534209

IUPACethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C#N)c(Br)c2F)c1
InChIInChI=1S/C13H9BrFN3O2/c1-2-20-13(19)9-6-17-18(7-9)10-4-3-8(5-16)11(14)12(10)15/h3-4,6-7H,2H2,1H3
InChIKeyRBLSRUWDFTXOHO-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.82
Rot. Bonds3

About ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate

ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 107534209) has the molecular formula C13H9BrFN3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
PubChem CID107534209
Molecular FormulaC13H9BrFN3O2
Molecular Weight338.14 g/mol
Exact Mass336.99
IUPAC Nameethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C#N)c(Br)c2F)c1
InChIInChI=1S/C13H9BrFN3O2/c1-2-20-13(19)9-6-17-18(7-9)10-4-3-8(5-16)11(14)12(10)15/h3-4,6-7H,2H2,1H3
InChIKeyRBLSRUWDFTXOHO-UHFFFAOYSA-N
XLogP2.82
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-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

ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
CID 102817682
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 107539648
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 81497590
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
CID 81499120
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate (CID 107534209) is ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C#N)c(Br)c2F)c1.
What is the InChIKey of ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is RBLSRUWDFTXOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2/c1-2-20-13(19)9-6-17-18(7-9)10-4-3-8(5-16)11(14)12(10)15/h3-4,6-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 338.14 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 107534209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).