4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide

C16H12ClN5OS — CID 1011186

IUPAC4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H12ClN5OS/c17-11-7-4-8-12(9-11)19-20-14-13(10-5-2-1-3-6-10)21-22(15(14)23)16(18)24/h1-9,21H,(H2,18,24)/b20-19+
InChIKeyLZMOZWXTPGVQJH-FMQUCBEESA-N
MW357.83 g/mol
LogP4.00
Rot. Bonds3

About 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide

4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide (PubChem CID 1011186) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide
PubChem CID1011186
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H12ClN5OS/c17-11-7-4-8-12(9-11)19-20-14-13(10-5-2-1-3-6-10)21-22(15(14)23)16(18)24/h1-9,21H,(H2,18,24)/b20-19+
InChIKeyLZMOZWXTPGVQJH-FMQUCBEESA-N
XLogP4.00
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.00
H-Bond Donors ≤ 52
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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Related Compounds

(4E)-4-[(3-chlorophenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4683230
(4E)-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681156
3-methyl-4-[(2-methylphenyl)hydrazono]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681157
(4Z)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1011222
(4Z)-4-[(4-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxopyrazole-1-carbothioamide
CID 4206841
Hck-IN-1
CID 4553981
(Z)-4-(2-(3-chlorophenyl)hydrazono)-3-phenyl-1H-pyrazol-5(4H)-one
CID 135976620
4-[(E)-(3-chlorophenyl)azo]-3-(4-fluorophenyl)-5-hydroxy-pyrazole-1-carboxamide
CID 136246726
4-[(E)-(3-chlorophenyl)azo]-5-hydroxy-3-[4-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
CID 136502359
(4E)-4-[2-(2-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3335968
4-[(E)-(3-chlorophenyl)azo]-5-hydroxy-3-(4-nitrophenyl)pyrazole-1-carboxamide
CID 136246725
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide
CID 136834935

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide (CID 1011186) is 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide is NC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2cccc(Cl)c2)c1=O.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide?
The InChIKey is LZMOZWXTPGVQJH-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12ClN5OS/c17-11-7-4-8-12(9-11)19-20-14-13(10-5-2-1-3-6-10)21-22(15(14)23)16(18)24/h1-9,21H,(H2,18,24)/b20-19+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide?
4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide has a molecular weight of 357.83 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-phenyl-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 1011186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).