[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C23H22N4O3S — CID 2571013

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C23H22N4O3S/c1-16-22(17(2)27(26-16)14-18-8-4-3-5-9-18)23(29)30-15-21(28)25-19-10-6-7-11-20(19)31-13-12-24/h3-11H,13-15H2,1-2H3,(H,25,28)
InChIKeyHTQPOVOYPJSQTA-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.96
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2571013) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2571013
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C23H22N4O3S/c1-16-22(17(2)27(26-16)14-18-8-4-3-5-9-18)23(29)30-15-21(28)25-19-10-6-7-11-20(19)31-13-12-24/h3-11H,13-15H2,1-2H3,(H,25,28)
InChIKeyHTQPOVOYPJSQTA-UHFFFAOYSA-N
XLogP3.96
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2571013) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is HTQPOVOYPJSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-16-22(17(2)27(26-16)14-18-8-4-3-5-9-18)23(29)30-15-21(28)25-19-10-6-7-11-20(19)31-13-12-24/h3-11H,13-15H2,1-2H3,(H,25,28).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2571013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).