[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C29H21ClN2O5S — CID 126083463

IUPAC[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O5S/c1-36-27-19-20(12-17-26(27)37-38(34,35)24-15-13-22(30)14-16-24)18-25-28(21-8-4-2-5-9-21)31-32(29(25)33)23-10-6-3-7-11-23/h2-19H,1H3/b25-18-
InChIKeyCWAFJIITDCICOS-BWAHOGKJSA-N
MW545.02 g/mol
LogP5.95
Rot. Bonds7

About [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126083463) has the molecular formula C29H21ClN2O5S and a molecular weight of 545.02 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126083463
Molecular FormulaC29H21ClN2O5S
Molecular Weight545.02 g/mol
Exact Mass544.09
IUPAC Name[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O5S/c1-36-27-19-20(12-17-26(27)37-38(34,35)24-15-13-22(30)14-16-24)18-25-28(21-8-4-2-5-9-21)31-32(29(25)33)23-10-6-3-7-11-23/h2-19H,1H3/b25-18-
InChIKeyCWAFJIITDCICOS-BWAHOGKJSA-N
XLogP5.95
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126095902
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072577
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 135717838
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126092447
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126083463) is [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is CWAFJIITDCICOS-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H21ClN2O5S/c1-36-27-19-20(12-17-26(27)37-38(34,35)24-15-13-22(30)14-16-24)18-25-28(21-8-4-2-5-9-21)31-32(29(25)33)23-10-6-3-7-11-23/h2-19H,1H3/b25-18-.
What are the key properties of [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 545.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126083463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).