5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

C30H20N8O3S — CID 6801122

IUPAC5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESO=C1C(=NNc2ccc(/N=N/c3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H20N8O3S/c39-29-28(35-34-24-15-13-23(14-16-24)33-32-22-9-5-2-6-10-22)27(21-11-17-25(18-12-21)38(40)41)36-37(29)30-31-26(19-42-30)20-7-3-1-4-8-20/h1-19,34H/b33-32+,35-28?
InChIKeyDPCAVQLZFKLJKV-ZVZCYIDFSA-N
MW572.61 g/mol
LogP7.35
Rot. Bonds8

About 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (PubChem CID 6801122) has the molecular formula C30H20N8O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
PubChem CID6801122
Molecular FormulaC30H20N8O3S
Molecular Weight572.61 g/mol
Exact Mass572.14
IUPAC Name5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESO=C1C(=NNc2ccc(/N=N/c3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H20N8O3S/c39-29-28(35-34-24-15-13-23(14-16-24)33-32-22-9-5-2-6-10-22)27(21-11-17-25(18-12-21)38(40)41)36-37(29)30-31-26(19-42-30)20-7-3-1-4-8-20/h1-19,34H/b33-32+,35-28?
InChIKeyDPCAVQLZFKLJKV-ZVZCYIDFSA-N
XLogP7.35
TPSA137.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenyldiazene
CID 17222
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 99647707
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
CID 56849928
4-[(3-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 3884254
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 51133534
(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119124
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 2857687
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 3677056
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The IUPAC name of 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (CID 6801122) is 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.
What is the SMILES notation for 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The canonical SMILES for 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is O=C1C(=NNc2ccc(/N=N/c3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The InChIKey is DPCAVQLZFKLJKV-ZVZCYIDFSA-N. The full InChI is InChI=1S/C30H20N8O3S/c39-29-28(35-34-24-15-13-23(14-16-24)33-32-22-9-5-2-6-10-22)27(21-11-17-25(18-12-21)38(40)41)36-37(29)30-31-26(19-42-30)20-7-3-1-4-8-20/h1-19,34H/b33-32+,35-28?.
What are the key properties of 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one has a molecular weight of 572.61 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is sourced from PubChem (CID 6801122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).