4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one

C23H15N5O3S — CID 3306096

IUPAC4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H15N5O3S/c29-23-22(25-24-20-14-16-6-4-5-9-19(16)32-20)21(15-10-12-18(13-11-15)28(30)31)26-27(23)17-7-2-1-3-8-17/h1-14,26H/b25-24+
InChIKeyIWDLKTBPMDCMOO-OCOZRVBESA-N
MW441.47 g/mol
LogP6.37
Rot. Bonds5

About 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one

4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 3306096) has the molecular formula C23H15N5O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID3306096
Molecular FormulaC23H15N5O3S
Molecular Weight441.47 g/mol
Exact Mass441.09
IUPAC Name4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H15N5O3S/c29-23-22(25-24-20-14-16-6-4-5-9-19(16)32-20)21(15-10-12-18(13-11-15)28(30)31)26-27(23)17-7-2-1-3-8-17/h1-14,26H/b25-24+
InChIKeyIWDLKTBPMDCMOO-OCOZRVBESA-N
XLogP6.37
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (CID 3306096) is 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is O=c1c(/N=N/c2cc3ccccc3s2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is IWDLKTBPMDCMOO-OCOZRVBESA-N. The full InChI is InChI=1S/C23H15N5O3S/c29-23-22(25-24-20-14-16-6-4-5-9-19(16)32-20)21(15-10-12-18(13-11-15)28(30)31)26-27(23)17-7-2-1-3-8-17/h1-14,26H/b25-24+.
What are the key properties of 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 441.47 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3306096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).