2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one

C18H12N2OS — CID 2859345

IUPAC2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cn[nH]c2-c2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H12N2OS/c21-18-14-8-4-5-9-15(14)22-16(18)10-13-11-19-20-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,20)
InChIKeyKKHLZWHGIVPBGS-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.41
Rot. Bonds2

About 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one

2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 2859345) has the molecular formula C18H12N2OS and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one
PubChem CID2859345
Molecular FormulaC18H12N2OS
Molecular Weight304.37 g/mol
Exact Mass304.07
IUPAC Name2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cn[nH]c2-c2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H12N2OS/c21-18-14-8-4-5-9-15(14)22-16(18)10-13-11-19-20-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,20)
InChIKeyKKHLZWHGIVPBGS-UHFFFAOYSA-N
XLogP4.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one (CID 2859345) is 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2cn[nH]c2-c2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is KKHLZWHGIVPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS/c21-18-14-8-4-5-9-15(14)22-16(18)10-13-11-19-20-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,20).
What are the key properties of 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one?
2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 304.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 2859345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).