4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid

C25H18I2N4O10S2 — CID 44519461

IUPAC4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid
SMILESO=C1NN(c2ccc(S(=O)(=O)O)cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)O)cc2[125I])[nH]c1=O
InChIInChI=1S/C25H18I2N4O10S2/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41)/b2-1+,5-3+,6-4+,17-7-/i26-2,27-2
InChIKeyJHNGSEPNRTXURY-CGEYUWGYSA-N
MW848.38 g/mol
LogP2.70
Rot. Bonds8

About 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid

4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid (PubChem CID 44519461) has the molecular formula C25H18I2N4O10S2 and a molecular weight of 848.38 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid
PubChem CID44519461
Molecular FormulaC25H18I2N4O10S2
Molecular Weight848.38 g/mol
Exact Mass847.86
IUPAC Name4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid
SMILESO=C1NN(c2ccc(S(=O)(=O)O)cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)O)cc2[125I])[nH]c1=O
InChIInChI=1S/C25H18I2N4O10S2/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41)/b2-1+,5-3+,6-4+,17-7-/i26-2,27-2
InChIKeyJHNGSEPNRTXURY-CGEYUWGYSA-N
XLogP2.70
TPSA216.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.38
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid?
The IUPAC name of 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid (CID 44519461) is 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid.
What is the SMILES notation for 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid?
The canonical SMILES for 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid is O=C1NN(c2ccc(S(=O)(=O)O)cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)O)cc2[125I])[nH]c1=O.
What is the InChIKey of 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid?
The InChIKey is JHNGSEPNRTXURY-CGEYUWGYSA-N. The full InChI is InChI=1S/C25H18I2N4O10S2/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41)/b2-1+,5-3+,6-4+,17-7-/i26-2,27-2.
What are the key properties of 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid?
4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid has a molecular weight of 848.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonic acid is sourced from PubChem (CID 44519461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).