4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

C34H30N8O14S4 — CID 124635902

IUPAC4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)c(-c2cc(C)c(/N=N/[C@H]3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C34H30N8O14S4/c1-17-13-25(29(59(51,52)53)15-27(17)35-37-31-19(3)39-41(33(31)43)21-5-9-23(10-6-21)57(45,46)47)26-14-18(2)28(16-30(26)60(54,55)56)36-38-32-20(4)40-42(34(32)44)22-7-11-24(12-8-22)58(48,49)50/h5-16,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b37-35+,38-36+/t31-,32+
InChIKeyFRPQYYFDTUIZTD-SMNHRGIQSA-N
MW902.92 g/mol
LogP4.71
Rot. Bonds11

About 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 124635902) has the molecular formula C34H30N8O14S4 and a molecular weight of 902.92 g/mol. Its IUPAC name is 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID124635902
Molecular FormulaC34H30N8O14S4
Molecular Weight902.92 g/mol
Exact Mass902.08
IUPAC Name4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)c(-c2cc(C)c(/N=N/[C@H]3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C34H30N8O14S4/c1-17-13-25(29(59(51,52)53)15-27(17)35-37-31-19(3)39-41(33(31)43)21-5-9-23(10-6-21)57(45,46)47)26-14-18(2)28(16-30(26)60(54,55)56)36-38-32-20(4)40-42(34(32)44)22-7-11-24(12-8-22)58(48,49)50/h5-16,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b37-35+,38-36+/t31-,32+
InChIKeyFRPQYYFDTUIZTD-SMNHRGIQSA-N
XLogP4.71
TPSA332.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.92
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 124635902) is 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)c(-c2cc(C)c(/N=N/[C@H]3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)cc1C.
What is the InChIKey of 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is FRPQYYFDTUIZTD-SMNHRGIQSA-N. The full InChI is InChI=1S/C34H30N8O14S4/c1-17-13-25(29(59(51,52)53)15-27(17)35-37-31-19(3)39-41(33(31)43)21-5-9-23(10-6-21)57(45,46)47)26-14-18(2)28(16-30(26)60(54,55)56)36-38-32-20(4)40-42(34(32)44)22-7-11-24(12-8-22)58(48,49)50/h5-16,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b37-35+,38-36+/t31-,32+.
What are the key properties of 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 902.92 g/mol, XLogP of 4.71, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 124635902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).