4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid

C23H21N3O4 — CID 59107558

IUPAC4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O4/c1-15(27)21-20(6-4-5-16-7-11-18(12-8-16)25(2)3)22(28)26(24-21)19-13-9-17(10-14-19)23(29)30/h4-14H,1-3H3,(H,29,30)
InChIKeyAOVCQDCQKGEBAL-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.38
Rot. Bonds6

About 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid

4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 59107558) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID59107558
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O4/c1-15(27)21-20(6-4-5-16-7-11-18(12-8-16)25(2)3)22(28)26(24-21)19-13-9-17(10-14-19)23(29)30/h4-14H,1-3H3,(H,29,30)
InChIKeyAOVCQDCQKGEBAL-UHFFFAOYSA-N
XLogP3.38
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 59107558) is 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid is CC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is AOVCQDCQKGEBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15(27)21-20(6-4-5-16-7-11-18(12-8-16)25(2)3)22(28)26(24-21)19-13-9-17(10-14-19)23(29)30/h4-14H,1-3H3,(H,29,30).
What are the key properties of 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid?
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59107558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).