4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C21H18N4O8S2 — CID 6087952

IUPAC4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33)/b19-11+
InChIKeyUMEYRAKVIDOKMU-YBFXNURJSA-N
MW518.53 g/mol
LogP1.77
Rot. Bonds5

About 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 6087952) has the molecular formula C21H18N4O8S2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID6087952
Molecular FormulaC21H18N4O8S2
Molecular Weight518.53 g/mol
Exact Mass518.06
IUPAC Name4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33)/b19-11+
InChIKeyUMEYRAKVIDOKMU-YBFXNURJSA-N
XLogP1.77
TPSA179.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 3382705
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 1002925
disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 1089719
tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 90471186
4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
CID 18339045
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 6087952) is 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is UMEYRAKVIDOKMU-YBFXNURJSA-N. The full InChI is InChI=1S/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33)/b19-11+.
What are the key properties of 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 518.53 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 6087952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).