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

C13H15N5OS — CID 832998

IUPAC4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIInChI=1S/C13H15N5OS/c1-7-4-5-10(6-8(7)2)15-16-11-9(3)17-18(12(11)19)13(14)20/h4-6,17H,1-3H3,(H2,14,20)/b16-15+
InChIKeyRHBXXKXINVFILS-FOCLMDBBSA-N
MW289.36 g/mol
LogP2.61
Rot. Bonds2

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

4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 832998) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID832998
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIInChI=1S/C13H15N5OS/c1-7-4-5-10(6-8(7)2)15-16-11-9(3)17-18(12(11)19)13(14)20/h4-6,17H,1-3H3,(H2,14,20)/b16-15+
InChIKeyRHBXXKXINVFILS-FOCLMDBBSA-N
XLogP2.61
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.61
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-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 832998) is 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is RHBXXKXINVFILS-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-7-4-5-10(6-8(7)2)15-16-11-9(3)17-18(12(11)19)13(14)20/h4-6,17H,1-3H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 289.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 832998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).