2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one

C22H20N6O3S — CID 5224317

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1csc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3[N+](=O)[O-])c2=O)n1
InChIInChI=1S/C22H20N6O3S/c1-22(2,3)17-13-32-21(23-17)27-20(29)19(18(26-27)14-9-5-4-6-10-14)25-24-15-11-7-8-12-16(15)28(30)31/h4-13,26H,1-3H3/b25-24+
InChIKeyIXCDMXBECIRJNR-OCOZRVBESA-N
MW448.51 g/mol
LogP5.91
Rot. Bonds5

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one

2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 5224317) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID5224317
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1csc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3[N+](=O)[O-])c2=O)n1
InChIInChI=1S/C22H20N6O3S/c1-22(2,3)17-13-32-21(23-17)27-20(29)19(18(26-27)14-9-5-4-6-10-14)25-24-15-11-7-8-12-16(15)28(30)31/h4-13,26H,1-3H3/b25-24+
InChIKeyIXCDMXBECIRJNR-OCOZRVBESA-N
XLogP5.91
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.91
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 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one (CID 5224317) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one is CC(C)(C)c1csc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3[N+](=O)[O-])c2=O)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is IXCDMXBECIRJNR-OCOZRVBESA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-22(2,3)17-13-32-21(23-17)27-20(29)19(18(26-27)14-9-5-4-6-10-14)25-24-15-11-7-8-12-16(15)28(30)31/h4-13,26H,1-3H3/b25-24+.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one?
2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 448.51 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-nitrophenyl)diazenyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 5224317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).