3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide

C17H17N3O4S — CID 6268866

IUPAC3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1cccc(/C=C2\CCc3cnn(C4CCS(=O)(=O)C4)c32)c1
InChIInChI=1S/C17H17N3O4S/c21-20(22)15-3-1-2-12(9-15)8-13-4-5-14-10-18-19(17(13)14)16-6-7-25(23,24)11-16/h1-3,8-10,16H,4-7,11H2/b13-8+
InChIKeyBONNIDXNLFPSSE-MDWZMJQESA-N
MW359.41 g/mol
LogP2.64
Rot. Bonds3

About 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide

3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 6268866) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID6268866
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1cccc(/C=C2\CCc3cnn(C4CCS(=O)(=O)C4)c32)c1
InChIInChI=1S/C17H17N3O4S/c21-20(22)15-3-1-2-12(9-15)8-13-4-5-14-10-18-19(17(13)14)16-6-7-25(23,24)11-16/h1-3,8-10,16H,4-7,11H2/b13-8+
InChIKeyBONNIDXNLFPSSE-MDWZMJQESA-N
XLogP2.64
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide (CID 6268866) is 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide is O=[N+]([O-])c1cccc(/C=C2\CCc3cnn(C4CCS(=O)(=O)C4)c32)c1.
What is the InChIKey of 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is BONNIDXNLFPSSE-MDWZMJQESA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-20(22)15-3-1-2-12(9-15)8-13-4-5-14-10-18-19(17(13)14)16-6-7-25(23,24)11-16/h1-3,8-10,16H,4-7,11H2/b13-8+.
What are the key properties of 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 359.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 6268866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).