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

C20H15N3O4 — CID 6215810

IUPAC4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C20H15N3O4/c24-20(25)14-6-8-17(9-7-14)22-19-15(4-5-16(19)12-21-22)10-13-2-1-3-18(11-13)23(26)27/h1-3,6-12H,4-5H2,(H,24,25)/b15-10+
InChIKeyRFBDEFKKGSMYPG-XNTDXEJSSA-N
MW361.36 g/mol
LogP3.97
Rot. Bonds4

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

4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid (PubChem CID 6215810) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
PubChem CID6215810
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C20H15N3O4/c24-20(25)14-6-8-17(9-7-14)22-19-15(4-5-16(19)12-21-22)10-13-2-1-3-18(11-13)23(26)27/h1-3,6-12H,4-5H2,(H,24,25)/b15-10+
InChIKeyRFBDEFKKGSMYPG-XNTDXEJSSA-N
XLogP3.97
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid (CID 6215810) is 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The InChIKey is RFBDEFKKGSMYPG-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-20(25)14-6-8-17(9-7-14)22-19-15(4-5-16(19)12-21-22)10-13-2-1-3-18(11-13)23(26)27/h1-3,6-12H,4-5H2,(H,24,25)/b15-10+.
What are the key properties of 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid has a molecular weight of 361.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6215810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).