4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione

C27H17Cl2N5O4 — CID 46502612

IUPAC4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione
SMILESO=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C27H17Cl2N5O4/c28-22-16-21(34(37)38)17-23(29)24(22)30-31-27(18-10-4-1-5-11-18)25(35)32(19-12-6-2-7-13-19)33(26(27)36)20-14-8-3-9-15-20/h1-17H/b31-30+
InChIKeyOAFRZKACUCOACA-NVQSTNCTSA-N
MW546.37 g/mol
LogP6.88
Rot. Bonds6

About 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione (PubChem CID 46502612) has the molecular formula C27H17Cl2N5O4 and a molecular weight of 546.37 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione
PubChem CID46502612
Molecular FormulaC27H17Cl2N5O4
Molecular Weight546.37 g/mol
Exact Mass545.07
IUPAC Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione
SMILESO=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C27H17Cl2N5O4/c28-22-16-21(34(37)38)17-23(29)24(22)30-31-27(18-10-4-1-5-11-18)25(35)32(19-12-6-2-7-13-19)33(26(27)36)20-14-8-3-9-15-20/h1-17H/b31-30+
InChIKeyOAFRZKACUCOACA-NVQSTNCTSA-N
XLogP6.88
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione (CID 46502612) is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione is O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione?
The InChIKey is OAFRZKACUCOACA-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H17Cl2N5O4/c28-22-16-21(34(37)38)17-23(29)24(22)30-31-27(18-10-4-1-5-11-18)25(35)32(19-12-6-2-7-13-19)33(26(27)36)20-14-8-3-9-15-20/h1-17H/b31-30+.
What are the key properties of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione?
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione has a molecular weight of 546.37 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-1,2,4-triphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 46502612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).