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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Related Compounds

sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 135730288
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 160731996
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091

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).