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

C23H22BrN5OS — CID 3500538

IUPAC4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(C(C)(C)C)cs3)c2=O)cc1Br
InChIInChI=1S/C23H22BrN5OS/c1-14-10-11-16(12-17(14)24)26-27-20-19(15-8-6-5-7-9-15)28-29(21(20)30)22-25-18(13-31-22)23(2,3)4/h5-13,28H,1-4H3/b27-26+
InChIKeyVTMKOISRVOHWOY-CYYJNZCTSA-N
MW496.43 g/mol
LogP7.07
Rot. Bonds4

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

4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 3500538) has the molecular formula C23H22BrN5OS and a molecular weight of 496.43 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
PubChem CID3500538
Molecular FormulaC23H22BrN5OS
Molecular Weight496.43 g/mol
Exact Mass495.07
IUPAC Name4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(C(C)(C)C)cs3)c2=O)cc1Br
InChIInChI=1S/C23H22BrN5OS/c1-14-10-11-16(12-17(14)24)26-27-20-19(15-8-6-5-7-9-15)28-29(21(20)30)22-25-18(13-31-22)23(2,3)4/h5-13,28H,1-4H3/b27-26+
InChIKeyVTMKOISRVOHWOY-CYYJNZCTSA-N
XLogP7.07
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 57.07
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-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (CID 3500538) is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(C(C)(C)C)cs3)c2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is VTMKOISRVOHWOY-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H22BrN5OS/c1-14-10-11-16(12-17(14)24)26-27-20-19(15-8-6-5-7-9-15)28-29(21(20)30)22-25-18(13-31-22)23(2,3)4/h5-13,28H,1-4H3/b27-26+.
What are the key properties of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?
4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 496.43 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3500538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).