4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

C21H19N5OS — CID 2838131

IUPAC4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-9-10-17(14(2)11-13)23-24-19-15(3)25-26(20(19)27)21-22-18(12-28-21)16-7-5-4-6-8-16/h4-12,25H,1-3H3/b24-23+
InChIKeyGLTVDEAHJVGOOJ-WCWDXBQESA-N
MW389.48 g/mol
LogP5.63
Rot. Bonds4

About 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2838131) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID2838131
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-9-10-17(14(2)11-13)23-24-19-15(3)25-26(20(19)27)21-22-18(12-28-21)16-7-5-4-6-8-16/h4-12,25H,1-3H3/b24-23+
InChIKeyGLTVDEAHJVGOOJ-WCWDXBQESA-N
XLogP5.63
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2838131) is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is GLTVDEAHJVGOOJ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-9-10-17(14(2)11-13)23-24-19-15(3)25-26(20(19)27)21-22-18(12-28-21)16-7-5-4-6-8-16/h4-12,25H,1-3H3/b24-23+.
What are the key properties of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 389.48 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2838131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).