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

C23H19BrN4OS — CID 2849746

IUPAC4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Br)cc1
InChIInChI=1S/C23H19BrN4OS/c1-16-11-13-18(14-12-16)30-15-21-22(26-25-20-10-6-5-9-19(20)24)23(29)28(27-21)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b26-25+
InChIKeyLQBRPOITJXGPDN-OCEACIFDSA-N
MW479.40 g/mol
LogP6.94
Rot. Bonds6

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

4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 2849746) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID2849746
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Br)cc1
InChIInChI=1S/C23H19BrN4OS/c1-16-11-13-18(14-12-16)30-15-21-22(26-25-20-10-6-5-9-19(20)24)23(29)28(27-21)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b26-25+
InChIKeyLQBRPOITJXGPDN-OCEACIFDSA-N
XLogP6.94
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 56.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one (CID 2849746) is 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one is Cc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LQBRPOITJXGPDN-OCEACIFDSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-16-11-13-18(14-12-16)30-15-21-22(26-25-20-10-6-5-9-19(20)24)23(29)28(27-21)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b26-25+.
What are the key properties of 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one?
4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 479.40 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2849746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).