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

C17H16N4O3S — CID 98285017

IUPAC(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-6-4-3-5-7-14)19-18-13-8-10-15(11-9-13)25(2,23)24/h3-11,16H,1-2H3/b19-18+/t16-/m1/s1
InChIKeyCYHVMRXVVMYOOD-VRTBNJGNSA-N
MW356.41 g/mol
LogP2.97
Rot. Bonds4

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

(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 98285017) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID98285017
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-6-4-3-5-7-14)19-18-13-8-10-15(11-9-13)25(2,23)24/h3-11,16H,1-2H3/b19-18+/t16-/m1/s1
InChIKeyCYHVMRXVVMYOOD-VRTBNJGNSA-N
XLogP2.97
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
Acid Yellow 23 Aluminium lake
CID 56843209
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (CID 98285017) is (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is CYHVMRXVVMYOOD-VRTBNJGNSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-6-4-3-5-7-14)19-18-13-8-10-15(11-9-13)25(2,23)24/h3-11,16H,1-2H3/b19-18+/t16-/m1/s1.
What are the key properties of (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 356.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98285017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).