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

C25H16N4O10 — CID 90901291

IUPAC4-[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
SMILESO=C(O)c1ccc(-n2[nH]c(C(=O)O)c(C=C=Cc3c(C(=O)O)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)c2=O)cc1
InChIInChI=1S/C25H16N4O10/c30-20-16(18(24(36)37)26-28(20)14-8-4-12(5-9-14)22(32)33)2-1-3-17-19(25(38)39)27-29(21(17)31)15-10-6-13(7-11-15)23(34)35/h2-11,26-27H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyPWMFFVBQEJAYNF-UHFFFAOYSA-N
MW532.42 g/mol
LogP1.76
Rot. Bonds8

About 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

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 (PubChem CID 90901291) has the molecular formula C25H16N4O10 and a molecular weight of 532.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90901291
Molecular FormulaC25H16N4O10
Molecular Weight532.42 g/mol
Exact Mass532.09
IUPAC Name4-[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
SMILESO=C(O)c1ccc(-n2[nH]c(C(=O)O)c(C=C=Cc3c(C(=O)O)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)c2=O)cc1
InChIInChI=1S/C25H16N4O10/c30-20-16(18(24(36)37)26-28(20)14-8-4-12(5-9-14)22(32)33)2-1-3-17-19(25(38)39)27-29(21(17)31)15-10-6-13(7-11-15)23(34)35/h2-11,26-27H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyPWMFFVBQEJAYNF-UHFFFAOYSA-N
XLogP1.76
TPSA224.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
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
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
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-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-[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-[5,5-dimethyl-1-(4-methylphenyl)-3,4-dihydro-2H-1-benzazepin-7-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 90958610
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
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
N-methyl-4-[5-[5-(methylcarbamoyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-3-(2-oxopyrrolidin-1-yl)penta-1,3,4-trienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 91350769
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 163957379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(-n2[nH]c(C(=O)O)c(C=C=Cc3c(C(=O)O)[nH]n(-c4ccc(C(=O)O)cc4)c3=O)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is PWMFFVBQEJAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O10/c30-20-16(18(24(36)37)26-28(20)14-8-4-12(5-9-14)22(32)33)2-1-3-17-19(25(38)39)27-29(21(17)31)15-10-6-13(7-11-15)23(34)35/h2-11,26-27H,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 532.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90901291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).