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

C12H9ClF3N5OS — CID 1011222

IUPAC4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H9ClF3N5OS/c1-5-9(10(22)21(20-5)11(17)23)19-18-8-4-6(12(14,15)16)2-3-7(8)13/h2-4,20H,1H3,(H2,17,23)/b19-18+
InChIKeyVKXNABHNRDYYCK-VHEBQXMUSA-N
MW363.75 g/mol
LogP3.66
Rot. Bonds2

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

4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 1011222) has the molecular formula C12H9ClF3N5OS and a molecular weight of 363.75 g/mol. Its IUPAC name is 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID1011222
Molecular FormulaC12H9ClF3N5OS
Molecular Weight363.75 g/mol
Exact Mass363.02
IUPAC Name4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H9ClF3N5OS/c1-5-9(10(22)21(20-5)11(17)23)19-18-8-4-6(12(14,15)16)2-3-7(8)13/h2-4,20H,1H3,(H2,17,23)/b19-18+
InChIKeyVKXNABHNRDYYCK-VHEBQXMUSA-N
XLogP3.66
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.66
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-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 1011222) is 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is VKXNABHNRDYYCK-VHEBQXMUSA-N. The full InChI is InChI=1S/C12H9ClF3N5OS/c1-5-9(10(22)21(20-5)11(17)23)19-18-8-4-6(12(14,15)16)2-3-7(8)13/h2-4,20H,1H3,(H2,17,23)/b19-18+.
What are the key properties of 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 363.75 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 1011222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).