4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

C28H18ClN5O4 — CID 3109422

IUPAC4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C28H18ClN5O4/c29-20-11-16-24(23(17-20)27(35)19-9-5-2-6-10-19)30-31-26-25(18-7-3-1-4-8-18)32-33(28(26)36)21-12-14-22(15-13-21)34(37)38/h1-17,32H/b31-30+
InChIKeyIAMAWYJPCOFUGN-NVQSTNCTSA-N
MW523.94 g/mol
LogP7.04
Rot. Bonds7

About 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 3109422) has the molecular formula C28H18ClN5O4 and a molecular weight of 523.94 g/mol. Its IUPAC name is 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID3109422
Molecular FormulaC28H18ClN5O4
Molecular Weight523.94 g/mol
Exact Mass523.10
IUPAC Name4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C28H18ClN5O4/c29-20-11-16-24(23(17-20)27(35)19-9-5-2-6-10-19)30-31-26-25(18-7-3-1-4-8-18)32-33(28(26)36)21-12-14-22(15-13-21)34(37)38/h1-17,32H/b31-30+
InChIKeyIAMAWYJPCOFUGN-NVQSTNCTSA-N
XLogP7.04
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 57.04
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (CID 3109422) is 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is O=C(c1ccccc1)c1cc(Cl)ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is IAMAWYJPCOFUGN-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H18ClN5O4/c29-20-11-16-24(23(17-20)27(35)19-9-5-2-6-10-19)30-31-26-25(18-7-3-1-4-8-18)32-33(28(26)36)21-12-14-22(15-13-21)34(37)38/h1-17,32H/b31-30+.
What are the key properties of 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 523.94 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3109422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).