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

C12H10F3N5OS — CID 773237

IUPAC5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-4-2-3-7(5-8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+
InChIKeyNDNLOGFEEIBEMS-ISLYRVAYSA-N
MW329.31 g/mol
LogP3.01
Rot. Bonds2

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

5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (PubChem CID 773237) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
PubChem CID773237
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-4-2-3-7(5-8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+
InChIKeyNDNLOGFEEIBEMS-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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Related Compounds

3-Methyl-5-oxo-4-{[2-(trifluoromethyl)phenyl]hydrazono}-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4002939
(4E)-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681156
3-methyl-4-[(2-methylphenyl)hydrazono]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681157
(4Z)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1011222
4-[(3,4-dimethylphenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 832998
(4E)-3-methyl-4-(2-naphthylhydrazono)-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3768005
5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 7313804
4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 803765
5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide
CID 136834933
2-acetyl-N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 17372253
4-[(E)-(3-fluorophenyl)azo]-5-hydroxy-3-phenyl-pyrazole-1-carbothioamide
CID 136246714
5-amino-4-{[3-(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
CID 135431536

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The IUPAC name of 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (CID 773237) is 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The InChIKey is NDNLOGFEEIBEMS-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c1-6-9(10(21)20(19-6)11(16)22)18-17-8-4-2-3-7(5-8)12(13,14)15/h2-5,19H,1H3,(H2,16,22)/b18-17+.
What are the key properties of 5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
5-methyl-3-oxo-4-[[3-(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-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).