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

C20H17N5OS — CID 2838619

IUPAC5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1
InChIInChI=1S/C20H17N5OS/c1-13-8-10-16(11-9-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-6-4-3-5-7-15/h3-12,24H,1-2H3/b23-22+
InChIKeyZREFYBXROWUANJ-GHVJWSGMSA-N
MW375.46 g/mol
LogP5.32
Rot. Bonds4

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

5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2838619) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID2838619
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1
InChIInChI=1S/C20H17N5OS/c1-13-8-10-16(11-9-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-6-4-3-5-7-15/h3-12,24H,1-2H3/b23-22+
InChIKeyZREFYBXROWUANJ-GHVJWSGMSA-N
XLogP5.32
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.32
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 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2838619) is 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-methylphenyl)diazenyl]-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)cc1.
What is the InChIKey of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is ZREFYBXROWUANJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-8-10-16(11-9-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-6-4-3-5-7-15/h3-12,24H,1-2H3/b23-22+.
What are the key properties of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 375.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2838619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).