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

C17H11ClF3N5OS — CID 136502359

IUPAC4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc(C(F)(F)F)cc2)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C17H11ClF3N5OS/c18-11-2-1-3-12(8-11)23-24-14-13(25-26(15(14)27)16(22)28)9-4-6-10(7-5-9)17(19,20)21/h1-8,25H,(H2,22,28)/b24-23+
InChIKeyFTBPWGJIQCUXOR-WCWDXBQESA-N
MW425.82 g/mol
LogP5.02
Rot. Bonds3

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

4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide (PubChem CID 136502359) has the molecular formula C17H11ClF3N5OS and a molecular weight of 425.82 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide
PubChem CID136502359
Molecular FormulaC17H11ClF3N5OS
Molecular Weight425.82 g/mol
Exact Mass425.03
IUPAC Name4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc(C(F)(F)F)cc2)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C17H11ClF3N5OS/c18-11-2-1-3-12(8-11)23-24-14-13(25-26(15(14)27)16(22)28)9-4-6-10(7-5-9)17(19,20)21/h1-8,25H,(H2,22,28)/b24-23+
InChIKeyFTBPWGJIQCUXOR-WCWDXBQESA-N
XLogP5.02
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.02
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-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide (CID 136502359) is 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide is NC(=S)n1[nH]c(-c2ccc(C(F)(F)F)cc2)c(/N=N/c2cccc(Cl)c2)c1=O.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide?
The InChIKey is FTBPWGJIQCUXOR-WCWDXBQESA-N. The full InChI is InChI=1S/C17H11ClF3N5OS/c18-11-2-1-3-12(8-11)23-24-14-13(25-26(15(14)27)16(22)28)9-4-6-10(7-5-9)17(19,20)21/h1-8,25H,(H2,22,28)/b24-23+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide?
4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide has a molecular weight of 425.82 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 136502359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).