2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one

C16H21N3O — CID 3325747

IUPAC2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=CNC(C)C
InChIInChI=1S/C16H21N3O/c1-10(2)17-9-15-13(5)18-19(16(15)20)14-7-6-11(3)12(4)8-14/h6-10,17-18H,5H2,1-4H3
InChIKeyGZBMHMQUUHXQCG-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.93
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one

2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one (PubChem CID 3325747) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
PubChem CID3325747
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=CNC(C)C
InChIInChI=1S/C16H21N3O/c1-10(2)17-9-15-13(5)18-19(16(15)20)14-7-6-11(3)12(4)8-14/h6-10,17-18H,5H2,1-4H3
InChIKeyGZBMHMQUUHXQCG-UHFFFAOYSA-N
XLogP0.93
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dimethylanilino)methylidene]-2-(3,4-dimethylphenyl)-5-methylidenepyrazolidin-3-one
CID 3577253
4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide
CID 2253665
4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one
CID 2253558
N'-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]benzohydrazide
CID 3456648
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
(4Z)-4-[(2-hydroxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2253149
4-[(3-methoxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 5189857
5-methylidene-2-phenyl-4-[(2H-tetrazol-5-ylamino)methylidene]pyrazolidin-3-one
CID 6894187
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4178331

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one (CID 3325747) is 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one is C=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=CNC(C)C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one?
The InChIKey is GZBMHMQUUHXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10(2)17-9-15-13(5)18-19(16(15)20)14-7-6-11(3)12(4)8-14/h6-10,17-18H,5H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one?
2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one has a molecular weight of 271.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one is sourced from PubChem (CID 3325747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).