[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate

C23H22N4O3 — CID 7684964

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NCCC#N)c(C)c1
InChIInChI=1S/C23H22N4O3/c1-16-9-10-19(17(2)13-16)22-20(14-27(26-22)18-7-4-3-5-8-18)23(29)30-15-21(28)25-12-6-11-24/h3-5,7-10,13-14H,6,12,15H2,1-2H3,(H,25,28)
InChIKeyIFTURICZGPAHPW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.34
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7684964) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7684964
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NCCC#N)c(C)c1
InChIInChI=1S/C23H22N4O3/c1-16-9-10-19(17(2)13-16)22-20(14-27(26-22)18-7-4-3-5-8-18)23(29)30-15-21(28)25-12-6-11-24/h3-5,7-10,13-14H,6,12,15H2,1-2H3,(H,25,28)
InChIKeyIFTURICZGPAHPW-UHFFFAOYSA-N
XLogP3.34
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-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

cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7465547
[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726911
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7806845
[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 25417145

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate (CID 7684964) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NCCC#N)c(C)c1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is IFTURICZGPAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-9-10-19(17(2)13-16)22-20(14-27(26-22)18-7-4-3-5-8-18)23(29)30-15-21(28)25-12-6-11-24/h3-5,7-10,13-14H,6,12,15H2,1-2H3,(H,25,28).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7684964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).