4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

C24H32N8O6 — CID 70211920

IUPAC4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O.CC1=NN(CCO)C(=O)C1=Cc1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4.C11H14N4O2/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21;1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h7,14,18-19H,3-6H2,1-2H3;5,12H,1-4H3
InChIKeyZJUBVCYQEHQNRV-UHFFFAOYSA-N
MW528.57 g/mol
LogP-0.68
Rot. Bonds6

About 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 70211920) has the molecular formula C24H32N8O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID70211920
Molecular FormulaC24H32N8O6
Molecular Weight528.57 g/mol
Exact Mass528.24
IUPAC Name4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O.CC1=NN(CCO)C(=O)C1=Cc1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4.C11H14N4O2/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21;1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h7,14,18-19H,3-6H2,1-2H3;5,12H,1-4H3
InChIKeyZJUBVCYQEHQNRV-UHFFFAOYSA-N
XLogP-0.68
TPSA181.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (CID 70211920) is 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(C)C(=O)C1=Cc1c(C)[nH]n(C)c1=O.CC1=NN(CCO)C(=O)C1=Cc1c(C)[nH]n(CCO)c1=O.
What is the InChIKey of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is ZJUBVCYQEHQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C11H14N4O2/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21;1-6-8(10(16)14(3)12-6)5-9-7(2)13-15(4)11(9)17/h7,14,18-19H,3-6H2,1-2H3;5,12H,1-4H3.
What are the key properties of 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 528.57 g/mol, XLogP of -0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 70211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).