4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid

C31H26N4O6 — CID 23523676

IUPAC4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1cc(N(C)C)ccc1/C=c1\c(C)c2c(n(-c3ccc(C(=O)O)cc3)c1=O)=NN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C31H26N4O6/c1-17-15-24(33(3)4)14-9-21(17)16-25-18(2)26-27(34(28(25)36)22-10-5-19(6-11-22)30(38)39)32-35(29(26)37)23-12-7-20(8-13-23)31(40)41/h5-16H,1-4H3,(H,38,39)(H,40,41)/b25-16+
InChIKeyKAGBCWIEQBFZHT-PCLIKHOPSA-N
MW550.57 g/mol
LogP2.94
Rot. Bonds6

About 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid

4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid (PubChem CID 23523676) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
PubChem CID23523676
Molecular FormulaC31H26N4O6
Molecular Weight550.57 g/mol
Exact Mass550.19
IUPAC Name4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1cc(N(C)C)ccc1/C=c1\c(C)c2c(n(-c3ccc(C(=O)O)cc3)c1=O)=NN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C31H26N4O6/c1-17-15-24(33(3)4)14-9-21(17)16-25-18(2)26-27(34(28(25)36)22-10-5-19(6-11-22)30(38)39)32-35(29(26)37)23-12-7-20(8-13-23)31(40)41/h5-16H,1-4H3,(H,38,39)(H,40,41)/b25-16+
InChIKeyKAGBCWIEQBFZHT-PCLIKHOPSA-N
XLogP2.94
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 135730288
5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
CID 59922838
4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 22900572
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 23523670
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 171634211
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
CID 82768971

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid (CID 23523676) is 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid is Cc1cc(N(C)C)ccc1/C=c1\c(C)c2c(n(-c3ccc(C(=O)O)cc3)c1=O)=NN(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The InChIKey is KAGBCWIEQBFZHT-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H26N4O6/c1-17-15-24(33(3)4)14-9-21(17)16-25-18(2)26-27(34(28(25)36)22-10-5-19(6-11-22)30(38)39)32-35(29(26)37)23-12-7-20(8-13-23)31(40)41/h5-16H,1-4H3,(H,38,39)(H,40,41)/b25-16+.
What are the key properties of 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid has a molecular weight of 550.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 23523676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).