[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C23H21N5O4 — CID 24816718

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C23H21N5O4/c1-15-22(16(2)28(27-15)19-6-4-3-5-7-19)26-21(30)14-32-23(31)17-8-10-18(11-9-17)25-20(29)12-13-24/h3-11H,12,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWTFLURSUQAPMDE-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.14
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 24816718) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID24816718
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C23H21N5O4/c1-15-22(16(2)28(27-15)19-6-4-3-5-7-19)26-21(30)14-32-23(31)17-8-10-18(11-9-17)25-20(29)12-13-24/h3-11H,12,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWTFLURSUQAPMDE-UHFFFAOYSA-N
XLogP3.14
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)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

Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080388
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116736
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602261
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968129

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 24816718) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is WTFLURSUQAPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-22(16(2)28(27-15)19-6-4-3-5-7-19)26-21(30)14-32-23(31)17-8-10-18(11-9-17)25-20(29)12-13-24/h3-11H,12,14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 24816718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).