4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C24H18N4O12S2 — CID 58445783

IUPAC4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=COC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1C=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C24H18N4O12S2/c29-13-40-21-19(23(31)28(26-21)15-7-11-17(12-8-15)42(37,38)39)4-2-1-3-18-20(24(32)33)25-27(22(18)30)14-5-9-16(10-6-14)41(34,35)36/h1-13,19,25H,(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKeyVTNKCKSOZLWCRF-UHFFFAOYSA-N
MW618.56 g/mol
LogP1.08
Rot. Bonds9

About 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 58445783) has the molecular formula C24H18N4O12S2 and a molecular weight of 618.56 g/mol. Its IUPAC name is 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID58445783
Molecular FormulaC24H18N4O12S2
Molecular Weight618.56 g/mol
Exact Mass618.04
IUPAC Name4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=COC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1C=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C24H18N4O12S2/c29-13-40-21-19(23(31)28(26-21)15-7-11-17(12-8-15)42(37,38)39)4-2-1-3-18-20(24(32)33)25-27(22(18)30)14-5-9-16(10-6-14)41(34,35)36/h1-13,19,25H,(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKeyVTNKCKSOZLWCRF-UHFFFAOYSA-N
XLogP1.08
TPSA242.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 58445783) is 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is O=COC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1C=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VTNKCKSOZLWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O12S2/c29-13-40-21-19(23(31)28(26-21)15-7-11-17(12-8-15)42(37,38)39)4-2-1-3-18-20(24(32)33)25-27(22(18)30)14-5-9-16(10-6-14)41(34,35)36/h1-13,19,25H,(H,32,33)(H,34,35,36)(H,37,38,39).
What are the key properties of 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 618.56 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-formyloxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]buta-1,3-dienyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 58445783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).