5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid

C27H24N4O14S4 — CID 11308915

IUPAC5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)N=C1C
InChIInChI=1S/C27H24N4O14S4/c1-16-24(26(32)30(28-16)18-10-20(46(34,35)36)14-21(11-18)47(37,38)39)8-6-4-3-5-7-9-25-17(2)29-31(27(25)33)19-12-22(48(40,41)42)15-23(13-19)49(43,44)45/h3-15,24H,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b4-3+,7-5+,8-6+,25-9-
InChIKeyLZGAPHRIEDTULL-KSEIOXSJSA-N
MW756.77 g/mol
LogP2.03
Rot. Bonds10

About 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid

5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid (PubChem CID 11308915) has the molecular formula C27H24N4O14S4 and a molecular weight of 756.77 g/mol. Its IUPAC name is 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid
PubChem CID11308915
Molecular FormulaC27H24N4O14S4
Molecular Weight756.77 g/mol
Exact Mass756.02
IUPAC Name5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)N=C1C
InChIInChI=1S/C27H24N4O14S4/c1-16-24(26(32)30(28-16)18-10-20(46(34,35)36)14-21(11-18)47(37,38)39)8-6-4-3-5-7-9-25-17(2)29-31(27(25)33)19-12-22(48(40,41)42)15-23(13-19)49(43,44)45/h3-15,24H,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b4-3+,7-5+,8-6+,25-9-
InChIKeyLZGAPHRIEDTULL-KSEIOXSJSA-N
XLogP2.03
TPSA282.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': '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 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid (CID 11308915) is 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid is CC1=NN(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)/C1=C\C=C\C=C\C=C\C1C(=O)N(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)N=C1C.
What is the InChIKey of 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid?
The InChIKey is LZGAPHRIEDTULL-KSEIOXSJSA-N. The full InChI is InChI=1S/C27H24N4O14S4/c1-16-24(26(32)30(28-16)18-10-20(46(34,35)36)14-21(11-18)47(37,38)39)8-6-4-3-5-7-9-25-17(2)29-31(27(25)33)19-12-22(48(40,41)42)15-23(13-19)49(43,44)45/h3-15,24H,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b4-3+,7-5+,8-6+,25-9-.
What are the key properties of 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid?
5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid has a molecular weight of 756.77 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1E,3E,5E,7Z)-7-[1-(3,5-disulfophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 11308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).