4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide

C22H15Cl2N5S — CID 5215524

IUPAC4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide
SMILESNC(=S)n1nc(-c2ccccc2)c(/N=N/c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C22H15Cl2N5S/c23-16-11-12-18(17(24)13-16)26-27-20-19(14-7-3-1-4-8-14)28-29(22(25)30)21(20)15-9-5-2-6-10-15/h1-13H,(H2,25,30)/b27-26+
InChIKeyAEBWHFSCUWQDKM-CYYJNZCTSA-N
MW452.37 g/mol
LogP7.03
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide

4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide (PubChem CID 5215524) has the molecular formula C22H15Cl2N5S and a molecular weight of 452.37 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide
PubChem CID5215524
Molecular FormulaC22H15Cl2N5S
Molecular Weight452.37 g/mol
Exact Mass451.04
IUPAC Name4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide
SMILESNC(=S)n1nc(-c2ccccc2)c(/N=N/c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C22H15Cl2N5S/c23-16-11-12-18(17(24)13-16)26-27-20-19(14-7-3-1-4-8-14)28-29(22(25)30)21(20)15-9-5-2-6-10-15/h1-13H,(H2,25,30)/b27-26+
InChIKeyAEBWHFSCUWQDKM-CYYJNZCTSA-N
XLogP7.03
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide (CID 5215524) is 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide is NC(=S)n1nc(-c2ccccc2)c(/N=N/c2ccc(Cl)cc2Cl)c1-c1ccccc1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide?
The InChIKey is AEBWHFSCUWQDKM-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H15Cl2N5S/c23-16-11-12-18(17(24)13-16)26-27-20-19(14-7-3-1-4-8-14)28-29(22(25)30)21(20)15-9-5-2-6-10-15/h1-13H,(H2,25,30)/b27-26+.
What are the key properties of 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide?
4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide has a molecular weight of 452.37 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)diazenyl]-3,5-diphenylpyrazole-1-carbothioamide is sourced from PubChem (CID 5215524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).