5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

C16H11Br3N4O — CID 3107524

IUPAC5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H11Br3N4O/c1-9-14(16(24)23(22-9)11-5-3-2-4-6-11)20-21-15-12(18)7-10(17)8-13(15)19/h2-8,22H,1H3/b21-20+
InChIKeyUKRDVQNSRQTSNI-QZQOTICOSA-N
MW515.00 g/mol
LogP6.18
Rot. Bonds3

About 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3107524) has the molecular formula C16H11Br3N4O and a molecular weight of 515.00 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID3107524
Molecular FormulaC16H11Br3N4O
Molecular Weight515.00 g/mol
Exact Mass511.85
IUPAC Name5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H11Br3N4O/c1-9-14(16(24)23(22-9)11-5-3-2-4-6-11)20-21-15-12(18)7-10(17)8-13(15)19/h2-8,22H,1H3/b21-20+
InChIKeyUKRDVQNSRQTSNI-QZQOTICOSA-N
XLogP6.18
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.00
LogP ≤ 56.18
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 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (CID 3107524) is 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is UKRDVQNSRQTSNI-QZQOTICOSA-N. The full InChI is InChI=1S/C16H11Br3N4O/c1-9-14(16(24)23(22-9)11-5-3-2-4-6-11)20-21-15-12(18)7-10(17)8-13(15)19/h2-8,22H,1H3/b21-20+.
What are the key properties of 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 515.00 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3107524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).