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

C11H10BrN5OS — CID 3975154

IUPAC4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Br)c1
InChIInChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyRNKKGECYZUAEDK-CCEZHUSRSA-N
MW340.21 g/mol
LogP2.75
Rot. Bonds2

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

4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3975154) has the molecular formula C11H10BrN5OS and a molecular weight of 340.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3975154
Molecular FormulaC11H10BrN5OS
Molecular Weight340.21 g/mol
Exact Mass338.98
IUPAC Name4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Br)c1
InChIInChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyRNKKGECYZUAEDK-CCEZHUSRSA-N
XLogP2.75
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.75
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'}

Analyze 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3975154) is 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is RNKKGECYZUAEDK-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+.
What are the key properties of 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 340.21 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3975154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).