4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one

C10H9BrN4O — CID 703806

IUPAC4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+
InChIKeyTVIKDGSOHNVLNX-BUHFOSPRSA-N
MW281.11 g/mol
LogP3.19
Rot. Bonds2

About 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 703806) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID703806
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+
InChIKeyTVIKDGSOHNVLNX-BUHFOSPRSA-N
XLogP3.19
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 703806) is 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is TVIKDGSOHNVLNX-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H9BrN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 281.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 703806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).