4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid

C25H15FN2O5 — CID 71119914

IUPAC4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(c3ccoc3)/C(=C/c3ccc(-c4ccccc4F)o3)C2=O)cc1
InChIInChI=1S/C25H15FN2O5/c26-21-4-2-1-3-19(21)22-10-9-18(33-22)13-20-23(16-11-12-32-14-16)27-28(24(20)29)17-7-5-15(6-8-17)25(30)31/h1-14H,(H,30,31)/b20-13-
InChIKeyMANIYEGINVNQNQ-MOSHPQCFSA-N
MW442.40 g/mol
LogP5.21
Rot. Bonds5

About 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 71119914) has the molecular formula C25H15FN2O5 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid
PubChem CID71119914
Molecular FormulaC25H15FN2O5
Molecular Weight442.40 g/mol
Exact Mass442.10
IUPAC Name4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2N=C(c3ccoc3)/C(=C/c3ccc(-c4ccccc4F)o3)C2=O)cc1
InChIInChI=1S/C25H15FN2O5/c26-21-4-2-1-3-19(21)22-10-9-18(33-22)13-20-23(16-11-12-32-14-16)27-28(24(20)29)17-7-5-15(6-8-17)25(30)31/h1-14H,(H,30,31)/b20-13-
InChIKeyMANIYEGINVNQNQ-MOSHPQCFSA-N
XLogP5.21
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid (CID 71119914) is 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid is O=C(O)c1ccc(N2N=C(c3ccoc3)/C(=C/c3ccc(-c4ccccc4F)o3)C2=O)cc1.
What is the InChIKey of 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is MANIYEGINVNQNQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H15FN2O5/c26-21-4-2-1-3-19(21)22-10-9-18(33-22)13-20-23(16-11-12-32-14-16)27-28(24(20)29)17-7-5-15(6-8-17)25(30)31/h1-14H,(H,30,31)/b20-13-.
What are the key properties of 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 442.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71119914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).