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

C9H8BrN5O — CID 1494873

IUPAC5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESNc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN5O/c10-5-1-3-6(4-2-5)12-13-7-8(11)14-15-9(7)16/h1-4H,(H4,11,14,15,16)/b13-12+
InChIKeyCWFDUPSKUGFJTJ-OUKQBFOZSA-N
MW282.10 g/mol
LogP2.46
Rot. Bonds2

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

5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 1494873) has the molecular formula C9H8BrN5O and a molecular weight of 282.10 g/mol. Its IUPAC name is 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID1494873
Molecular FormulaC9H8BrN5O
Molecular Weight282.10 g/mol
Exact Mass280.99
IUPAC Name5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESNc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN5O/c10-5-1-3-6(4-2-5)12-13-7-8(11)14-15-9(7)16/h1-4H,(H4,11,14,15,16)/b13-12+
InChIKeyCWFDUPSKUGFJTJ-OUKQBFOZSA-N
XLogP2.46
TPSA99.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.46
H-Bond Donors ≤ 53
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-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 1494873) is 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one is Nc1[nH][nH]c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CWFDUPSKUGFJTJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C9H8BrN5O/c10-5-1-3-6(4-2-5)12-13-7-8(11)14-15-9(7)16/h1-4H,(H4,11,14,15,16)/b13-12+.
What are the key properties of 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 282.10 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(4-bromophenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1494873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).