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

C12H10F3N5OS — CID 4002939

IUPAC5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-5-3-2-4-7(8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+
InChIKeyQHJICCNZXUBFMC-ISLYRVAYSA-N
MW329.31 g/mol
LogP3.01
Rot. Bonds2

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

5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (PubChem CID 4002939) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
PubChem CID4002939
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-5-3-2-4-7(8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+
InChIKeyQHJICCNZXUBFMC-ISLYRVAYSA-N
XLogP3.01
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.01
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 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The IUPAC name of 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (CID 4002939) is 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The InChIKey is QHJICCNZXUBFMC-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-5-3-2-4-7(8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+.
What are the key properties of 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide has a molecular weight of 329.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 4002939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).