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

C17H16N4O — CID 98295031

IUPAC(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(C)c1
InChIInChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,16H,1-2H3/b19-18+/t16-/m0/s1
InChIKeyHOCOHJOHXLVSRA-RUNIHZNKSA-N
MW292.34 g/mol
LogP3.87
Rot. Bonds3

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

(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 98295031) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID98295031
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(C)c1
InChIInChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,16H,1-2H3/b19-18+/t16-/m0/s1
InChIKeyHOCOHJOHXLVSRA-RUNIHZNKSA-N
XLogP3.87
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.87
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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Related Compounds

(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
N-[4-[(3-methylphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3850753
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533
3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carboximidamide;hydrochloride
CID 24844258
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
5-[(3-methylphenyl)diazenyl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3714635
4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 21156076
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 10184772

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (CID 98295031) is (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(C)c1.
What is the InChIKey of (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is HOCOHJOHXLVSRA-RUNIHZNKSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-7-6-8-14(11-12)18-19-16-13(2)20-21(17(16)22)15-9-4-3-5-10-15/h3-11,16H,1-2H3/b19-18+/t16-/m0/s1.
What are the key properties of (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98295031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).