3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

C22H22N4O4S — CID 58088945

IUPAC3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
SMILESCOOSc1nn(-c2cc(C(=O)NC3CC3)ccc2C)c(N)c1C(=O)c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31-30-29-2)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28)
InChIKeyWDMFNDYLXYEBDK-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.47
Rot. Bonds8

About 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide (PubChem CID 58088945) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
PubChem CID58088945
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
SMILESCOOSc1nn(-c2cc(C(=O)NC3CC3)ccc2C)c(N)c1C(=O)c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31-30-29-2)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28)
InChIKeyWDMFNDYLXYEBDK-UHFFFAOYSA-N
XLogP3.47
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide 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 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide (CID 58088945) is 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide is COOSc1nn(-c2cc(C(=O)NC3CC3)ccc2C)c(N)c1C(=O)c1ccccc1.
What is the InChIKey of 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The InChIKey is WDMFNDYLXYEBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31-30-29-2)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28).
What are the key properties of 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide has a molecular weight of 438.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 58088945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).