4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid

C32H26N4O6 — CID 91284475

IUPAC4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1c(C=C=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(C(=O)O)cc3)c(=O)c12
InChIInChI=1S/C32H26N4O6/c1-19-26(6-4-5-20-7-13-23(14-8-20)34(2)3)29(37)35(24-15-9-21(10-16-24)31(39)40)28-27(19)30(38)36(33-28)25-17-11-22(12-18-25)32(41)42/h5-18,33H,1-3H3,(H,39,40)(H,41,42)
InChIKeyNZMICZGHIGIDQW-UHFFFAOYSA-N
MW562.58 g/mol
LogP4.57
Rot. Bonds7

About 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid

4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid (PubChem CID 91284475) has the molecular formula C32H26N4O6 and a molecular weight of 562.58 g/mol. Its IUPAC name is 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
PubChem CID91284475
Molecular FormulaC32H26N4O6
Molecular Weight562.58 g/mol
Exact Mass562.19
IUPAC Name4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1c(C=C=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(C(=O)O)cc3)c(=O)c12
InChIInChI=1S/C32H26N4O6/c1-19-26(6-4-5-20-7-13-23(14-8-20)34(2)3)29(37)35(24-15-9-21(10-16-24)31(39)40)28-27(19)30(38)36(33-28)25-17-11-22(12-18-25)32(41)42/h5-18,33H,1-3H3,(H,39,40)(H,41,42)
InChIKeyNZMICZGHIGIDQW-UHFFFAOYSA-N
XLogP4.57
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
4-[3-[5-carboxy-2-(4-carboxyphenyl)-3-oxo-1H-pyrazol-4-yl]propa-1,2-dienyl]-2-(4-carboxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 90901291
4-[5-[3-[4-[bis(carboxymethyl)amino]phenyl]propa-1,2-dienyl]-3,6-dioxo-4-phenyl-1,7-dihydropyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 91313440
4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91199309
3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
CID 91490959
4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 54138448
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 90949836
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
CID 91146416

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid (CID 91284475) is 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid is Cc1c(C=C=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(C(=O)O)cc3)c(=O)c12.
What is the InChIKey of 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The InChIKey is NZMICZGHIGIDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6/c1-19-26(6-4-5-20-7-13-23(14-8-20)34(2)3)29(37)35(24-15-9-21(10-16-24)31(39)40)28-27(19)30(38)36(33-28)25-17-11-22(12-18-25)32(41)42/h5-18,33H,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid has a molecular weight of 562.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 91284475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).