(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C23H18N4O12S2 — CID 59894120

About (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 59894120) has the molecular formula C23H18N4O12S2 and a molecular weight of 606.55 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
• PubChem CID: 59894120
• Molecular Formula: C23H18N4O12S2
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.04
• IUPAC Name: (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
• SMILES: O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
• InChI: InChI=1S/C23H18N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,22,24,30-31H,(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-
• InChIKey: YBCQTMGXMBGAMG-AZYLEGEESA-N
• XLogP: 0.07
• TPSA: 256.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The IUPAC name of (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 59894120) is (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.

What is the InChIKey of (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The InChIKey is YBCQTMGXMBGAMG-AZYLEGEESA-N. The full InChI is InChI=1S/C23H18N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,22,24,30-31H,(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-.

What are the key properties of (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 606.55 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 59894120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).