(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one

C18H16ClN3O2 — CID 2253558

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1ccc(O)cc1C
InChIInChI=1S/C18H16ClN3O2/c1-11-9-15(23)7-8-17(11)20-10-16-12(2)21-22(18(16)24)14-5-3-13(19)4-6-14/h3-10,20-21,23H,2H2,1H3/b16-10-
InChIKeyQSNIXZVQTQJBCY-YBEGLDIGSA-N
MW341.80 g/mol
LogP2.09
Rot. Bonds3

About (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one

(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one (PubChem CID 2253558) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one
PubChem CID2253558
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1ccc(O)cc1C
InChIInChI=1S/C18H16ClN3O2/c1-11-9-15(23)7-8-17(11)20-10-16-12(2)21-22(18(16)24)14-5-3-13(19)4-6-14/h3-10,20-21,23H,2H2,1H3/b16-10-
InChIKeyQSNIXZVQTQJBCY-YBEGLDIGSA-N
XLogP2.09
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dimethylanilino)methylidene]-2-(3,4-dimethylphenyl)-5-methylidenepyrazolidin-3-one
CID 3577253
2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
CID 3325747
diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2254002
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509
ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2253640
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
CID 5190129
4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
N'-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]benzohydrazide
CID 3456648
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
5-methylidene-2-phenyl-4-[(2H-tetrazol-5-ylamino)methylidene]pyrazolidin-3-one
CID 6894187
(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2278456

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one (CID 2253558) is (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one is C=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1ccc(O)cc1C.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one?
The InChIKey is QSNIXZVQTQJBCY-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11-9-15(23)7-8-17(11)20-10-16-12(2)21-22(18(16)24)14-5-3-13(19)4-6-14/h3-10,20-21,23H,2H2,1H3/b16-10-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one has a molecular weight of 341.80 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 2253558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).