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

C16H11N7O5S — CID 3897394

IUPAC5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-3-7-12(8-4-10)23(27)28)13(20-21)9-1-5-11(6-2-9)22(25)26/h1-8,20H,(H2,17,29)/b19-18+
InChIKeyOOHSMWPXKZNMIL-VHEBQXMUSA-N
MW413.38 g/mol
LogP3.17
Rot. Bonds5

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

5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3897394) has the molecular formula C16H11N7O5S and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3897394
Molecular FormulaC16H11N7O5S
Molecular Weight413.38 g/mol
Exact Mass413.05
IUPAC Name5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-3-7-12(8-4-10)23(27)28)13(20-21)9-1-5-11(6-2-9)22(25)26/h1-8,20H,(H2,17,29)/b19-18+
InChIKeyOOHSMWPXKZNMIL-VHEBQXMUSA-N
XLogP3.17
TPSA174.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
CID 5201654
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
CID 3109388
N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
CID 1103535
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 687000
6-hydroxy-1,3-dimethyl-5-[(4-nitrophenyl)diazenyl]pyrimidine-2,4-dione
CID 535986
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
CID 3454304
5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 5113368
(4-nitrophenyl)-phenyldiazene
CID 17222
4-[(2-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3658316
4-[4-(4-aminophenyl)-2-[4-[(4-nitrophenyl)diazenyl]phenyl]-1H-imidazol-5-yl]aniline
CID 102466776

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide (CID 3897394) is 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide is NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is OOHSMWPXKZNMIL-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-3-7-12(8-4-10)23(27)28)13(20-21)9-1-5-11(6-2-9)22(25)26/h1-8,20H,(H2,17,29)/b19-18+.
What are the key properties of 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 413.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3897394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).