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

C24H18N2O5 — CID 5346704

IUPAC3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H18N2O5/c1-14-21(23(28)26(25-14)19-8-4-7-18(12-19)24(29)30)13-20-9-10-22(31-20)17-6-3-5-16(11-17)15(2)27/h3-13H,1-2H3,(H,29,30)/b21-13-
InChIKeySHLPOHQEDAGSOI-BKUYFWCQSA-N
MW414.42 g/mol
LogP4.65
Rot. Bonds5

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

3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5346704) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5346704
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H18N2O5/c1-14-21(23(28)26(25-14)19-8-4-7-18(12-19)24(29)30)13-20-9-10-22(31-20)17-6-3-5-16(11-17)15(2)27/h3-13H,1-2H3,(H,29,30)/b21-13-
InChIKeySHLPOHQEDAGSOI-BKUYFWCQSA-N
XLogP4.65
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.65
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 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5346704) is 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1.
What is the InChIKey of 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is SHLPOHQEDAGSOI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-14-21(23(28)26(25-14)19-8-4-7-18(12-19)24(29)30)13-20-9-10-22(31-20)17-6-3-5-16(11-17)15(2)27/h3-13H,1-2H3,(H,29,30)/b21-13-.
What are the key properties of 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5346704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).