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

C22H21N5OS — CID 3930360

IUPAC4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C)c4C)c3=O)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-8-10-17(11-9-13)19-12-29-22(23-19)27-21(28)20(16(4)26-27)25-24-18-7-5-6-14(2)15(18)3/h5-12,26H,1-4H3/b25-24+
InChIKeyRAZPKONZRSQODT-OCOZRVBESA-N
MW403.51 g/mol
LogP5.94
Rot. Bonds4

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

4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 3930360) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID3930360
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C)c4C)c3=O)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-13-8-10-17(11-9-13)19-12-29-22(23-19)27-21(28)20(16(4)26-27)25-24-18-7-5-6-14(2)15(18)3/h5-12,26H,1-4H3/b25-24+
InChIKeyRAZPKONZRSQODT-OCOZRVBESA-N
XLogP5.94
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.94
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-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 3930360) is 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C)c4C)c3=O)n2)cc1.
What is the InChIKey of 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is RAZPKONZRSQODT-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-8-10-17(11-9-13)19-12-29-22(23-19)27-21(28)20(16(4)26-27)25-24-18-7-5-6-14(2)15(18)3/h5-12,26H,1-4H3/b25-24+.
What are the key properties of 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 403.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 3930360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).