[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C30H22BrClN2O5S — CID 126098558

IUPAC[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22BrClN2O5S/c1-2-38-27-19-20(18-26(31)29(27)39-40(36,37)24-15-13-22(32)14-16-24)17-25-28(21-9-5-3-6-10-21)33-34(30(25)35)23-11-7-4-8-12-23/h3-19H,2H2,1H3/b25-17-
InChIKeySZULGMGGUGXDDD-UQQQWYQISA-N
MW637.94 g/mol
LogP7.10
Rot. Bonds8

About [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126098558) has the molecular formula C30H22BrClN2O5S and a molecular weight of 637.94 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126098558
Molecular FormulaC30H22BrClN2O5S
Molecular Weight637.94 g/mol
Exact Mass636.01
IUPAC Name[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22BrClN2O5S/c1-2-38-27-19-20(18-26(31)29(27)39-40(36,37)24-15-13-22(32)14-16-24)17-25-28(21-9-5-3-6-10-21)33-34(30(25)35)23-11-7-4-8-12-23/h3-19H,2H2,1H3/b25-17-
InChIKeySZULGMGGUGXDDD-UQQQWYQISA-N
XLogP7.10
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.94
LogP ≤ 57.10
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-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126087230
[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081256
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126082593
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126098558) is [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is SZULGMGGUGXDDD-UQQQWYQISA-N. The full InChI is InChI=1S/C30H22BrClN2O5S/c1-2-38-27-19-20(18-26(31)29(27)39-40(36,37)24-15-13-22(32)14-16-24)17-25-28(21-9-5-3-6-10-21)33-34(30(25)35)23-11-7-4-8-12-23/h3-19H,2H2,1H3/b25-17-.
What are the key properties of [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 637.94 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126098558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).