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

C12H13N5OS — CID 3106472

IUPAC3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1cccc(C)c1
InChIInChI=1S/C12H13N5OS/c1-7-4-3-5-9(6-7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+
InChIKeyZGQACFZOCMVJMZ-CCEZHUSRSA-N
MW275.34 g/mol
LogP1.91
Rot. Bonds2

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

3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 3106472) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID3106472
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1cccc(C)c1
InChIInChI=1S/C12H13N5OS/c1-7-4-3-5-9(6-7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+
InChIKeyZGQACFZOCMVJMZ-CCEZHUSRSA-N
XLogP1.91
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (CID 3106472) is 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)C1/N=N/c1cccc(C)c1.
What is the InChIKey of 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is ZGQACFZOCMVJMZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-4-3-5-9(6-7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+.
What are the key properties of 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 275.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 3106472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).