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

C16H13ClN4O — CID 3774218

IUPAC4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4O/c1-11-15(19-18-13-7-5-6-12(17)10-13)16(22)21(20-11)14-8-3-2-4-9-14/h2-10,15H,1H3/b19-18+
InChIKeyHTFLYSCICSWITG-VHEBQXMUSA-N
MW312.76 g/mol
LogP4.22
Rot. Bonds3

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

4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 3774218) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID3774218
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4O/c1-11-15(19-18-13-7-5-6-12(17)10-13)16(22)21(20-11)14-8-3-2-4-9-14/h2-10,15H,1H3/b19-18+
InChIKeyHTFLYSCICSWITG-VHEBQXMUSA-N
XLogP4.22
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 3774218) is 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1/N=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is HTFLYSCICSWITG-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-15(19-18-13-7-5-6-12(17)10-13)16(22)21(20-11)14-8-3-2-4-9-14/h2-10,15H,1H3/b19-18+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 312.76 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 3774218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).