3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid

C22H16N2O4 — CID 7297078

IUPAC3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(28-18)15-6-5-7-16(12-15)22(26)27/h2-13H,1H3,(H,26,27)/b19-13+
InChIKeyWIQOEHREZLWYOE-CPNJWEJPSA-N
MW372.38 g/mol
LogP4.45
Rot. Bonds4

About 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 7297078) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID7297078
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(28-18)15-6-5-7-16(12-15)22(26)27/h2-13H,1H3,(H,26,27)/b19-13+
InChIKeyWIQOEHREZLWYOE-CPNJWEJPSA-N
XLogP4.45
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 7297078) is 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is WIQOEHREZLWYOE-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-8-3-2-4-9-17)13-18-10-11-20(28-18)15-6-5-7-16(12-15)22(26)27/h2-13H,1H3,(H,26,27)/b19-13+.
What are the key properties of 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 7297078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).