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

C16H13ClN4O — CID 98219390

IUPAC(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-15(19-18-13-9-7-12(17)8-10-13)16(22)21(20-11)14-5-3-2-4-6-14/h2-10,15H,1H3/b19-18+/t15-/m0/s1
InChIKeyPDUSGAKEVBOUMA-MJWGMMHASA-N
MW312.76 g/mol
LogP4.22
Rot. Bonds3

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

(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 98219390) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID98219390
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-15(19-18-13-9-7-12(17)8-10-13)16(22)21(20-11)14-5-3-2-4-6-14/h2-10,15H,1H3/b19-18+/t15-/m0/s1
InChIKeyPDUSGAKEVBOUMA-MJWGMMHASA-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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Related Compounds

(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 98219390) is (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is PDUSGAKEVBOUMA-MJWGMMHASA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-15(19-18-13-9-7-12(17)8-10-13)16(22)21(20-11)14-5-3-2-4-6-14/h2-10,15H,1H3/b19-18+/t15-/m0/s1.
What are the key properties of (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-[(4-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 (4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98219390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).