4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C11H9Cl2N5OS — CID 3888169

IUPAC4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyQXURMSDLFLMXBT-FOCLMDBBSA-N
MW330.20 g/mol
LogP3.30
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3888169) has the molecular formula C11H9Cl2N5OS and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3888169
Molecular FormulaC11H9Cl2N5OS
Molecular Weight330.20 g/mol
Exact Mass328.99
IUPAC Name4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyQXURMSDLFLMXBT-FOCLMDBBSA-N
XLogP3.30
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3888169) is 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is QXURMSDLFLMXBT-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9Cl2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 330.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3888169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).