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

C24H16FN5OS — CID 3845964

IUPAC4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H16FN5OS/c25-18-11-13-19(14-12-18)27-28-22-21(17-9-5-2-6-10-17)29-30(23(22)31)24-26-20(15-32-24)16-7-3-1-4-8-16/h1-15,29H/b28-27+
InChIKeyFGFZEDQSHQHOBD-BYYHNAKLSA-N
MW441.49 g/mol
LogP6.51
Rot. Bonds5

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

4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 3845964) has the molecular formula C24H16FN5OS and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID3845964
Molecular FormulaC24H16FN5OS
Molecular Weight441.49 g/mol
Exact Mass441.11
IUPAC Name4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H16FN5OS/c25-18-11-13-19(14-12-18)27-28-22-21(17-9-5-2-6-10-17)29-30(23(22)31)24-26-20(15-32-24)16-7-3-1-4-8-16/h1-15,29H/b28-27+
InChIKeyFGFZEDQSHQHOBD-BYYHNAKLSA-N
XLogP6.51
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.51
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-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 3845964) is 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is FGFZEDQSHQHOBD-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H16FN5OS/c25-18-11-13-19(14-12-18)27-28-22-21(17-9-5-2-6-10-17)29-30(23(22)31)24-26-20(15-32-24)16-7-3-1-4-8-16/h1-15,29H/b28-27+.
What are the key properties of 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 441.49 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 3845964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).