2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione

C15H11N3O2S — CID 62408094

IUPAC2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione
SMILESO=[N+]([O-])c1ccccc1-n1[nH]c(-c2ccccc2)cc1=S
InChIInChI=1S/C15H11N3O2S/c19-18(20)14-9-5-4-8-13(14)17-15(21)10-12(16-17)11-6-2-1-3-7-11/h1-10,16H
InChIKeyDVOBJIHZNPRGIA-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.11
Rot. Bonds3

About 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione

2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione (PubChem CID 62408094) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione
PubChem CID62408094
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione
SMILESO=[N+]([O-])c1ccccc1-n1[nH]c(-c2ccccc2)cc1=S
InChIInChI=1S/C15H11N3O2S/c19-18(20)14-9-5-4-8-13(14)17-15(21)10-12(16-17)11-6-2-1-3-7-11/h1-10,16H
InChIKeyDVOBJIHZNPRGIA-UHFFFAOYSA-N
XLogP4.11
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione (CID 62408094) is 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione is O=[N+]([O-])c1ccccc1-n1[nH]c(-c2ccccc2)cc1=S.
What is the InChIKey of 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione?
The InChIKey is DVOBJIHZNPRGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-18(20)14-9-5-4-8-13(14)17-15(21)10-12(16-17)11-6-2-1-3-7-11/h1-10,16H.
What are the key properties of 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione?
2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione has a molecular weight of 297.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 62408094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).