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

C23H19BrN4OS — CID 135853892

IUPAC5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C(S)c3ccc(Br)cc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C23H19BrN4OS/c1-15-7-13-18(14-8-15)25-26-21-20(22(30)16-9-11-17(24)12-10-16)27-28(23(21)29)19-5-3-2-4-6-19/h2-14,22,27,30H,1H3/b26-25+
InChIKeyFJCQOVDAXGFCRC-OCEACIFDSA-N
MW479.40 g/mol
LogP6.67
Rot. Bonds5

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

5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 135853892) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID135853892
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C(S)c3ccc(Br)cc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C23H19BrN4OS/c1-15-7-13-18(14-8-15)25-26-21-20(22(30)16-9-11-17(24)12-10-16)27-28(23(21)29)19-5-3-2-4-6-19/h2-14,22,27,30H,1H3/b26-25+
InChIKeyFJCQOVDAXGFCRC-OCEACIFDSA-N
XLogP6.67
TPSA62.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 56.67
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
3-amino-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-5-one
CID 135490301
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
6-hydroxy-5-[(4-methylphenyl)diazenyl]-1,3-diphenylpyrimidine-2,4-dione
CID 135726525
4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
CID 2849746
5-amino-4-[(4-fluorophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1494865
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686
[2,3-diacetyloxy-3-(3-oxo-2-phenyl-4-phenyldiazenyl-1H-pyrazol-5-yl)propyl] acetate
CID 3841169
3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile
CID 136618754

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 135853892) is 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C(S)c3ccc(Br)cc3)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FJCQOVDAXGFCRC-OCEACIFDSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-15-7-13-18(14-8-15)25-26-21-20(22(30)16-9-11-17(24)12-10-16)27-28(23(21)29)19-5-3-2-4-6-19/h2-14,22,27,30H,1H3/b26-25+.
What are the key properties of 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 479.40 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135853892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).