5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H20N2O5 — CID 4178331

IUPAC5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(-n2[nH]c(C)c(C=C3C(=O)OC(C)(C)OC3=O)c2=O)cc1C
InChIInChI=1S/C19H20N2O5/c1-10-6-7-13(8-11(10)2)21-16(22)14(12(3)20-21)9-15-17(23)25-19(4,5)26-18(15)24/h6-9,20H,1-5H3
InChIKeyOMBYYYIFUCOTKP-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.31
Rot. Bonds2

About 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 4178331) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID4178331
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(-n2[nH]c(C)c(C=C3C(=O)OC(C)(C)OC3=O)c2=O)cc1C
InChIInChI=1S/C19H20N2O5/c1-10-6-7-13(8-11(10)2)21-16(22)14(12(3)20-21)9-15-17(23)25-19(4,5)26-18(15)24/h6-9,20H,1-5H3
InChIKeyOMBYYYIFUCOTKP-UHFFFAOYSA-N
XLogP2.31
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 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) is 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(-n2[nH]c(C)c(C=C3C(=O)OC(C)(C)OC3=O)c2=O)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OMBYYYIFUCOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-10-6-7-13(8-11(10)2)21-16(22)14(12(3)20-21)9-15-17(23)25-19(4,5)26-18(15)24/h6-9,20H,1-5H3.
What are the key properties of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 356.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 4178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).