5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one

C9H7Cl2N5O — CID 1494874

IUPAC5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESNc1[nH][nH]c(=O)c1/N=N/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N5O/c10-4-2-1-3-5(11)6(4)13-14-7-8(12)15-16-9(7)17/h1-3H,(H4,12,15,16,17)/b14-13+
InChIKeyDBPPBMHUOAYPEA-BUHFOSPRSA-N
MW272.09 g/mol
LogP3.01
Rot. Bonds2

About 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one

5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 1494874) has the molecular formula C9H7Cl2N5O and a molecular weight of 272.09 g/mol. Its IUPAC name is 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID1494874
Molecular FormulaC9H7Cl2N5O
Molecular Weight272.09 g/mol
Exact Mass271.00
IUPAC Name5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESNc1[nH][nH]c(=O)c1/N=N/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N5O/c10-4-2-1-3-5(11)6(4)13-14-7-8(12)15-16-9(7)17/h1-3H,(H4,12,15,16,17)/b14-13+
InChIKeyDBPPBMHUOAYPEA-BUHFOSPRSA-N
XLogP3.01
TPSA99.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 53.01
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-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 1494874) is 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one is Nc1[nH][nH]c(=O)c1/N=N/c1c(Cl)cccc1Cl.
What is the InChIKey of 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DBPPBMHUOAYPEA-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H7Cl2N5O/c10-4-2-1-3-5(11)6(4)13-14-7-8(12)15-16-9(7)17/h1-3H,(H4,12,15,16,17)/b14-13+.
What are the key properties of 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 272.09 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(2,6-dichlorophenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1494874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).