4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C25H22N4O12S2 — CID 72583515

About 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 72583515) has the molecular formula C25H22N4O12S2 and a molecular weight of 634.60 g/mol. Its IUPAC name is 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• PubChem CID: 72583515
• Molecular Formula: C25H22N4O12S2
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.07
• IUPAC Name: 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• SMILES: COOCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C=CC=C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)OC
• InChI: InChI=1S/C25H22N4O12S2/c1-39-25(32)22-20(24(31)29(27-22)16-8-12-18(13-9-16)43(36,37)38)5-3-4-19-21(14-41-40-2)26-28(23(19)30)15-6-10-17(11-7-15)42(33,34)35/h3-13,26H,14H2,1-2H3,(H,33,34,35)(H,36,37,38)
• InChIKey: QYKQVNQTCFZKDW-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 223.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The IUPAC name of 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 72583515) is 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The canonical SMILES for 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is COOCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C=CC=C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)OC.

What is the InChIKey of 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The InChIKey is QYKQVNQTCFZKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O12S2/c1-39-25(32)22-20(24(31)29(27-22)16-8-12-18(13-9-16)43(36,37)38)5-3-4-19-21(14-41-40-2)26-28(23(19)30)15-6-10-17(11-7-15)42(33,34)35/h3-13,26H,14H2,1-2H3,(H,33,34,35)(H,36,37,38).

What are the key properties of 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 634.60 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 72583515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).