2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

C16H12ClFN4O — CID 135672404

IUPAC2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cccc(F)c1
InChIInChI=1S/C16H12ClFN4O/c1-10-15(20-19-13-6-3-5-12(18)9-13)16(23)22(21-10)14-7-2-4-11(17)8-14/h2-9,21H,1H3/b20-19+
InChIKeyWNKWQLIQGXLQMK-FMQUCBEESA-N
MW330.75 g/mol
LogP4.68
Rot. Bonds3

About 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135672404) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135672404
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cccc(F)c1
InChIInChI=1S/C16H12ClFN4O/c1-10-15(20-19-13-6-3-5-12(18)9-13)16(23)22(21-10)14-7-2-4-11(17)8-14/h2-9,21H,1H3/b20-19+
InChIKeyWNKWQLIQGXLQMK-FMQUCBEESA-N
XLogP4.68
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 54.68
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 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 135672404) is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cccc(F)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is WNKWQLIQGXLQMK-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-10-15(20-19-13-6-3-5-12(18)9-13)16(23)22(21-10)14-7-2-4-11(17)8-14/h2-9,21H,1H3/b20-19+.
What are the key properties of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 330.75 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135672404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).