ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate

C13H10FN3O2 — CID 71087899

IUPACethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(C#N)c2)n[nH]1
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)12-6-11(16-17-12)8-3-4-10(14)9(5-8)7-15/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLLNMLHGUQLMFDZ-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate

ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 71087899) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID71087899
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Nameethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(C#N)c2)n[nH]1
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)12-6-11(16-17-12)8-3-4-10(14)9(5-8)7-15/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLLNMLHGUQLMFDZ-UHFFFAOYSA-N
XLogP2.26
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-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 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
CID 75357944
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
5-(3-amino-1H-pyrazol-5-yl)-2-fluorobenzonitrile
CID 83396217
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 71087899) is ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c(C#N)c2)n[nH]1.
What is the InChIKey of ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is LLNMLHGUQLMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-2-19-13(18)12-6-11(16-17-12)8-3-4-10(14)9(5-8)7-15/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate?
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 259.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 71087899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).