4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide

C16H11BrN6O3S — CID 5201654

IUPAC4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2Br)c1=O
InChIInChI=1S/C16H11BrN6O3S/c17-11-3-1-2-4-12(11)19-20-14-13(21-22(15(14)24)16(18)27)9-5-7-10(8-6-9)23(25)26/h1-8,21H,(H2,18,27)/b20-19+
InChIKeyNUKRJIZAIATXIT-FMQUCBEESA-N
MW447.27 g/mol
LogP4.02
Rot. Bonds4

About 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide

4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 5201654) has the molecular formula C16H11BrN6O3S and a molecular weight of 447.27 g/mol. Its IUPAC name is 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID5201654
Molecular FormulaC16H11BrN6O3S
Molecular Weight447.27 g/mol
Exact Mass445.98
IUPAC Name4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2Br)c1=O
InChIInChI=1S/C16H11BrN6O3S/c17-11-3-1-2-4-12(11)19-20-14-13(21-22(15(14)24)16(18)27)9-5-7-10(8-6-9)23(25)26/h1-8,21H,(H2,18,27)/b20-19+
InChIKeyNUKRJIZAIATXIT-FMQUCBEESA-N
XLogP4.02
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide (CID 5201654) is 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide is NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2Br)c1=O.
What is the InChIKey of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is NUKRJIZAIATXIT-FMQUCBEESA-N. The full InChI is InChI=1S/C16H11BrN6O3S/c17-11-3-1-2-4-12(11)19-20-14-13(21-22(15(14)24)16(18)27)9-5-7-10(8-6-9)23(25)26/h1-8,21H,(H2,18,27)/b20-19+.
What are the key properties of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 447.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 5201654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).