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

C21H18N6O3S — CID 4311908

IUPAC5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C)c([N+](=O)[O-])c4)c3=O)n2)cc1
InChIInChI=1S/C21H18N6O3S/c1-12-4-7-15(8-5-12)17-11-31-21(22-17)26-20(28)19(14(3)25-26)24-23-16-9-6-13(2)18(10-16)27(29)30/h4-11,25H,1-3H3/b24-23+
InChIKeyMKQDJYQLXYJKIQ-WCWDXBQESA-N
MW434.48 g/mol
LogP5.54
Rot. Bonds5

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

5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 4311908) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID4311908
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C)c([N+](=O)[O-])c4)c3=O)n2)cc1
InChIInChI=1S/C21H18N6O3S/c1-12-4-7-15(8-5-12)17-11-31-21(22-17)26-20(28)19(14(3)25-26)24-23-16-9-6-13(2)18(10-16)27(29)30/h4-11,25H,1-3H3/b24-23+
InChIKeyMKQDJYQLXYJKIQ-WCWDXBQESA-N
XLogP5.54
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 4311908) is 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C)c([N+](=O)[O-])c4)c3=O)n2)cc1.
What is the InChIKey of 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is MKQDJYQLXYJKIQ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12-4-7-15(8-5-12)17-11-31-21(22-17)26-20(28)19(14(3)25-26)24-23-16-9-6-13(2)18(10-16)27(29)30/h4-11,25H,1-3H3/b24-23+.
What are the key properties of 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 434.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 4311908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).