5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide

C12H14N6OS — CID 136834933

IUPAC5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(=S)NN)c2=O)cc1
InChIInChI=1S/C12H14N6OS/c1-7-3-5-9(6-4-7)15-16-10-8(2)17-18(11(10)19)12(20)14-13/h3-6,17H,13H2,1-2H3,(H,14,20)/b16-15+
InChIKeyNSHHECWVYODZCT-FOCLMDBBSA-N
MW290.35 g/mol
LogP1.80
Rot. Bonds2

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

5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide (PubChem CID 136834933) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide.

Molecular Properties

Compound Name5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide
PubChem CID136834933
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide
SMILESCc1ccc(/N=N/c2c(C)[nH]n(C(=S)NN)c2=O)cc1
InChIInChI=1S/C12H14N6OS/c1-7-3-5-9(6-4-7)15-16-10-8(2)17-18(11(10)19)12(20)14-13/h3-6,17H,13H2,1-2H3,(H,14,20)/b16-15+
InChIKeyNSHHECWVYODZCT-FOCLMDBBSA-N
XLogP1.80
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide (CID 136834933) is 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide.
What is the SMILES notation for 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The canonical SMILES for 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide is Cc1ccc(/N=N/c2c(C)[nH]n(C(=S)NN)c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The InChIKey is NSHHECWVYODZCT-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-7-3-5-9(6-4-7)15-16-10-8(2)17-18(11(10)19)12(20)14-13/h3-6,17H,13H2,1-2H3,(H,14,20)/b16-15+.
What are the key properties of 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide?
5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide has a molecular weight of 290.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide is sourced from PubChem (CID 136834933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).