5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one

C22H15BrClN5O — CID 3662678

IUPAC5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccccc2)c(/C=N/c2ccc(Br)c(Cl)c2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H15BrClN5O/c23-18-12-11-16(13-19(18)24)25-14-20-21(27-26-15-7-3-1-4-8-15)22(30)29(28-20)17-9-5-2-6-10-17/h1-14,28H/b25-14+,27-26+
InChIKeyFORMFDUWKZWUHP-VEVCQMGESA-N
MW480.75 g/mol
LogP6.75
Rot. Bonds5

About 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one

5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one (PubChem CID 3662678) has the molecular formula C22H15BrClN5O and a molecular weight of 480.75 g/mol. Its IUPAC name is 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
PubChem CID3662678
Molecular FormulaC22H15BrClN5O
Molecular Weight480.75 g/mol
Exact Mass479.01
IUPAC Name5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccccc2)c(/C=N/c2ccc(Br)c(Cl)c2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H15BrClN5O/c23-18-12-11-16(13-19(18)24)25-14-20-21(27-26-15-7-3-1-4-8-15)22(30)29(28-20)17-9-5-2-6-10-17/h1-14,28H/b25-14+,27-26+
InChIKeyFORMFDUWKZWUHP-VEVCQMGESA-N
XLogP6.75
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one (CID 3662678) is 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one is O=c1c(/N=N/c2ccccc2)c(/C=N/c2ccc(Br)c(Cl)c2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The InChIKey is FORMFDUWKZWUHP-VEVCQMGESA-N. The full InChI is InChI=1S/C22H15BrClN5O/c23-18-12-11-16(13-19(18)24)25-14-20-21(27-26-15-7-3-1-4-8-15)22(30)29(28-20)17-9-5-2-6-10-17/h1-14,28H/b25-14+,27-26+.
What are the key properties of 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one has a molecular weight of 480.75 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3662678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).