5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione

C24H24N4O4 — CID 91536178

IUPAC5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESC=c1c(=Cc2ccc(N(C)C)cc2C)c(=O)[nH]c2[nH]n(-c3ccc(COO)cc3)c(=O)c12
InChIInChI=1S/C24H24N4O4/c1-14-11-19(27(3)4)10-7-17(14)12-20-15(2)21-22(25-23(20)29)26-28(24(21)30)18-8-5-16(6-9-18)13-32-31/h5-12,26,31H,2,13H2,1,3-4H3,(H,25,29)
InChIKeyMLZHNFRUUZBELW-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.61
Rot. Bonds5

About 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione

5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 91536178) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID91536178
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESC=c1c(=Cc2ccc(N(C)C)cc2C)c(=O)[nH]c2[nH]n(-c3ccc(COO)cc3)c(=O)c12
InChIInChI=1S/C24H24N4O4/c1-14-11-19(27(3)4)10-7-17(14)12-20-15(2)21-22(25-23(20)29)26-28(24(21)30)18-8-5-16(6-9-18)13-32-31/h5-12,26,31H,2,13H2,1,3-4H3,(H,25,29)
InChIKeyMLZHNFRUUZBELW-UHFFFAOYSA-N
XLogP1.61
TPSA103.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 90949836
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 90992622
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
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 91560236
2-(4-methoxyphenyl)-6-methyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17067632
N,N,3,4-tetramethylaniline
CID 12595466
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3911822
methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
CID 2296061
2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17354991
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione (CID 91536178) is 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione is C=c1c(=Cc2ccc(N(C)C)cc2C)c(=O)[nH]c2[nH]n(-c3ccc(COO)cc3)c(=O)c12.
What is the InChIKey of 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is MLZHNFRUUZBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-11-19(27(3)4)10-7-17(14)12-20-15(2)21-22(25-23(20)29)26-28(24(21)30)18-8-5-16(6-9-18)13-32-31/h5-12,26,31H,2,13H2,1,3-4H3,(H,25,29).
What are the key properties of 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione?
5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 432.48 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 91536178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).