4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one

C21H14BrFN4O — CID 139237975

IUPAC4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Br)cc2)c(-c2ccccc2F)[nH]n1-c1ccccc1
InChIInChI=1S/C21H14BrFN4O/c22-14-10-12-15(13-11-14)24-25-20-19(17-8-4-5-9-18(17)23)26-27(21(20)28)16-6-2-1-3-7-16/h1-13,26H/b25-24+
InChIKeyVRZLJPNEEFQJON-OCOZRVBESA-N
MW437.27 g/mol
LogP6.15
Rot. Bonds4

About 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 139237975) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID139237975
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Br)cc2)c(-c2ccccc2F)[nH]n1-c1ccccc1
InChIInChI=1S/C21H14BrFN4O/c22-14-10-12-15(13-11-14)24-25-20-19(17-8-4-5-9-18(17)23)26-27(21(20)28)16-6-2-1-3-7-16/h1-13,26H/b25-24+
InChIKeyVRZLJPNEEFQJON-OCOZRVBESA-N
XLogP6.15
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.27
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one (CID 139237975) is 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(Br)cc2)c(-c2ccccc2F)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VRZLJPNEEFQJON-OCOZRVBESA-N. The full InChI is InChI=1S/C21H14BrFN4O/c22-14-10-12-15(13-11-14)24-25-20-19(17-8-4-5-9-18(17)23)26-27(21(20)28)16-6-2-1-3-7-16/h1-13,26H/b25-24+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 437.27 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-5-(2-fluorophenyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139237975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).