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

C11H11ClN4O — CID 968858

IUPAC4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1cccc(Cl)c1C
InChIInChI=1S/C11H11ClN4O/c1-6-8(12)4-3-5-9(6)14-15-10-7(2)13-16-11(10)17/h3-5H,1-2H3,(H2,13,16,17)/b15-14+
InChIKeyXQKIRUNENAWOFQ-CCEZHUSRSA-N
MW250.69 g/mol
LogP3.39
Rot. Bonds2

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

4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 968858) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID968858
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1cccc(Cl)c1C
InChIInChI=1S/C11H11ClN4O/c1-6-8(12)4-3-5-9(6)14-15-10-7(2)13-16-11(10)17/h3-5H,1-2H3,(H2,13,16,17)/b15-14+
InChIKeyXQKIRUNENAWOFQ-CCEZHUSRSA-N
XLogP3.39
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 53.39
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-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 968858) is 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1cccc(Cl)c1C.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is XQKIRUNENAWOFQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-6-8(12)4-3-5-9(6)14-15-10-7(2)13-16-11(10)17/h3-5H,1-2H3,(H2,13,16,17)/b15-14+.
What are the key properties of 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 250.69 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 968858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).