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

C32H24N4O8 — CID 91313440

IUPAC4-[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
SMILESO=C(O)CN(CC(=O)O)c1ccc(C=C=Cc2c(-c3ccccc3)c3c(=O)n(-c4ccc(C(=O)O)cc4)[nH]c3[nH]c2=O)cc1
InChIInChI=1S/C32H24N4O8/c37-25(38)17-35(18-26(39)40)22-13-9-19(10-14-22)5-4-8-24-27(20-6-2-1-3-7-20)28-29(33-30(24)41)34-36(31(28)42)23-15-11-21(12-16-23)32(43)44/h1-3,5-16H,17-18H2,(H,37,38)(H,39,40)(H,43,44)(H2,33,34,41)
InChIKeyFEAKFPQRWFYNTG-UHFFFAOYSA-N
MW592.56 g/mol
LogP3.67
Rot. Bonds10

About 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

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 (PubChem CID 91313440) has the molecular formula C32H24N4O8 and a molecular weight of 592.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91313440
Molecular FormulaC32H24N4O8
Molecular Weight592.56 g/mol
Exact Mass592.16
IUPAC Name4-[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
SMILESO=C(O)CN(CC(=O)O)c1ccc(C=C=Cc2c(-c3ccccc3)c3c(=O)n(-c4ccc(C(=O)O)cc4)[nH]c3[nH]c2=O)cc1
InChIInChI=1S/C32H24N4O8/c37-25(38)17-35(18-26(39)40)22-13-9-19(10-14-22)5-4-8-24-27(20-6-2-1-3-7-20)28-29(33-30(24)41)34-36(31(28)42)23-15-11-21(12-16-23)32(43)44/h1-3,5-16H,17-18H2,(H,37,38)(H,39,40)(H,43,44)(H2,33,34,41)
InChIKeyFEAKFPQRWFYNTG-UHFFFAOYSA-N
XLogP3.67
TPSA185.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 53.67
H-Bond Donors ≤ 55
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-[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
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-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
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
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
2-(N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220079
4-[3-[1-[4-(4-methylphenyl)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91239070
1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094
4-[3-[1-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91114521
3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
CID 91065692
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN(CC(=O)O)c1ccc(C=C=Cc2c(-c3ccccc3)c3c(=O)n(-c4ccc(C(=O)O)cc4)[nH]c3[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FEAKFPQRWFYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O8/c37-25(38)17-35(18-26(39)40)22-13-9-19(10-14-22)5-4-8-24-27(20-6-2-1-3-7-20)28-29(33-30(24)41)34-36(31(28)42)23-15-11-21(12-16-23)32(43)44/h1-3,5-16H,17-18H2,(H,37,38)(H,39,40)(H,43,44)(H2,33,34,41).
What are the key properties of 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?
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 has a molecular weight of 592.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).