N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide

C24H19FN4O3S — CID 171043044

IUPACN-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19FN4O3S/c1-33(31,32)22-13-7-17(8-14-22)23-19(15-26-27-24(30)18-5-3-2-4-6-18)16-29(28-23)21-11-9-20(25)10-12-21/h2-16H,1H3,(H,27,30)/b26-15+
InChIKeyYZMAMNPUJCYLNJ-CVKSISIWSA-N
MW462.51 g/mol
LogP3.85
Rot. Bonds6

About N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide

N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 171043044) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID171043044
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC NameN-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19FN4O3S/c1-33(31,32)22-13-7-17(8-14-22)23-19(15-26-27-24(30)18-5-3-2-4-6-18)16-29(28-23)21-11-9-20(25)10-12-21/h2-16H,1H3,(H,27,30)/b26-15+
InChIKeyYZMAMNPUJCYLNJ-CVKSISIWSA-N
XLogP3.85
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 171043044) is N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide is CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N/NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is YZMAMNPUJCYLNJ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-33(31,32)22-13-7-17(8-14-22)23-19(15-26-27-24(30)18-5-3-2-4-6-18)16-29(28-23)21-11-9-20(25)10-12-21/h2-16H,1H3,(H,27,30)/b26-15+.
What are the key properties of N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 171043044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).