4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid

C23H20N4O4 — CID 135730288

IUPAC4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
SMILESCc1c2c([nH]c(=O)/c1=C\c1ccc(N(C)C)cc1)=NN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C23H20N4O4/c1-13-18(12-14-4-8-16(9-5-14)26(2)3)21(28)24-20-19(13)22(29)27(25-20)17-10-6-15(7-11-17)23(30)31/h4-12H,1-3H3,(H,30,31)(H,24,25,28)/b18-12-
InChIKeyLZLWFDSZIVQKNS-PDGQHHTCSA-N
MW416.44 g/mol
LogP1.47
Rot. Bonds4

About 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid

4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid (PubChem CID 135730288) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
PubChem CID135730288
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
SMILESCc1c2c([nH]c(=O)/c1=C\c1ccc(N(C)C)cc1)=NN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C23H20N4O4/c1-13-18(12-14-4-8-16(9-5-14)26(2)3)21(28)24-20-19(13)22(29)27(25-20)17-10-6-15(7-11-17)23(30)31/h4-12H,1-3H3,(H,30,31)(H,24,25,28)/b18-12-
InChIKeyLZLWFDSZIVQKNS-PDGQHHTCSA-N
XLogP1.47
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid (CID 135730288) is 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid is Cc1c2c([nH]c(=O)/c1=C\c1ccc(N(C)C)cc1)=NN(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
The InChIKey is LZLWFDSZIVQKNS-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13-18(12-14-4-8-16(9-5-14)26(2)3)21(28)24-20-19(13)22(29)27(25-20)17-10-6-15(7-11-17)23(30)31/h4-12H,1-3H3,(H,30,31)(H,24,25,28)/b18-12-.
What are the key properties of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid?
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid has a molecular weight of 416.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 135730288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).