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

C24H15ClN6O3S — CID 4016403

IUPAC4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H/b28-27+
InChIKeyHTEQQWJUYYUNQG-BYYHNAKLSA-N
MW502.94 g/mol
LogP6.93
Rot. Bonds6

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

4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 4016403) has the molecular formula C24H15ClN6O3S and a molecular weight of 502.94 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID4016403
Molecular FormulaC24H15ClN6O3S
Molecular Weight502.94 g/mol
Exact Mass502.06
IUPAC Name4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H/b28-27+
InChIKeyHTEQQWJUYYUNQG-BYYHNAKLSA-N
XLogP6.93
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 56.93
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 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 4016403) is 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is HTEQQWJUYYUNQG-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H/b28-27+.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 502.94 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 4016403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).