ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate

C22H19FN4O3 — CID 2529475

IUPACethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O3/c1-2-30-22(29)16-6-10-18(11-7-16)25-21(28)19-14-27(13-3-12-24)26-20(19)15-4-8-17(23)9-5-15/h4-11,14H,2-3,13H2,1H3,(H,25,28)
InChIKeyYTNBBLSEZWZZQF-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 2529475) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID2529475
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O3/c1-2-30-22(29)16-6-10-18(11-7-16)25-21(28)19-14-27(13-3-12-24)26-20(19)15-4-8-17(23)9-5-15/h4-11,14H,2-3,13H2,1H3,(H,25,28)
InChIKeyYTNBBLSEZWZZQF-UHFFFAOYSA-N
XLogP4.03
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate 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 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate (CID 2529475) is ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is YTNBBLSEZWZZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-2-30-22(29)16-6-10-18(11-7-16)25-21(28)19-14-27(13-3-12-24)26-20(19)15-4-8-17(23)9-5-15/h4-11,14H,2-3,13H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 406.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 2529475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).