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

C18H13FN2O3 — CID 6489125

IUPAC4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccccc1F
InChIInChI=1S/C18H13FN2O3/c1-11-15(10-13-4-2-3-5-16(13)19)17(22)21(20-11)14-8-6-12(7-9-14)18(23)24/h2-10H,1H3,(H,23,24)/b15-10+
InChIKeyDOOQNBRXBJRSBA-XNTDXEJSSA-N
MW324.31 g/mol
LogP3.33
Rot. Bonds3

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

4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 6489125) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID6489125
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccccc1F
InChIInChI=1S/C18H13FN2O3/c1-11-15(10-13-4-2-3-5-16(13)19)17(22)21(20-11)14-8-6-12(7-9-14)18(23)24/h2-10H,1H3,(H,23,24)/b15-10+
InChIKeyDOOQNBRXBJRSBA-XNTDXEJSSA-N
XLogP3.33
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 6489125) is 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccccc1F.
What is the InChIKey of 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is DOOQNBRXBJRSBA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13FN2O3/c1-11-15(10-13-4-2-3-5-16(13)19)17(22)21(20-11)14-8-6-12(7-9-14)18(23)24/h2-10H,1H3,(H,23,24)/b15-10+.
What are the key properties of 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 324.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).