[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C23H17ClN2O4S — CID 126072577

IUPAC[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-16-22(23(27)26(25-16)19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)30-31(28,29)21-12-10-18(24)11-13-21/h2-15H,1H3/b22-15-
InChIKeyMFCYPDJOGNYOSM-JCMHNJIXSA-N
MW452.92 g/mol
LogP4.91
Rot. Bonds5

About [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126072577) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126072577
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-16-22(23(27)26(25-16)19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)30-31(28,29)21-12-10-18(24)11-13-21/h2-15H,1H3/b22-15-
InChIKeyMFCYPDJOGNYOSM-JCMHNJIXSA-N
XLogP4.91
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463
[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
[3-[(Z)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126073974
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7115472

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126072577) is [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is MFCYPDJOGNYOSM-JCMHNJIXSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-16-22(23(27)26(25-16)19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)30-31(28,29)21-12-10-18(24)11-13-21/h2-15H,1H3/b22-15-.
What are the key properties of [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 452.92 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).