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

C11H10ClN5OS — CID 4206724

IUPAC4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyJXINNMZFIQSDHG-CCEZHUSRSA-N
MW295.75 g/mol
LogP2.65
Rot. Bonds2

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

4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 4206724) has the molecular formula C11H10ClN5OS and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID4206724
Molecular FormulaC11H10ClN5OS
Molecular Weight295.75 g/mol
Exact Mass295.03
IUPAC Name4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyJXINNMZFIQSDHG-CCEZHUSRSA-N
XLogP2.65
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.65
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-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 4206724) is 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is JXINNMZFIQSDHG-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 295.75 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 4206724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).