2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C11H13N3O4 — CID 67047784

IUPAC2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1ccc(NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C11H13N3O4/c1-11(2)17-9(15)7(10(16)18-11)6-12-8-4-5-14(3)13-8/h4-6H,1-3H3,(H,12,13)
InChIKeyFLJCNOWRDWAZCR-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.55
Rot. Bonds2

About 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 67047784) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID67047784
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1ccc(NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C11H13N3O4/c1-11(2)17-9(15)7(10(16)18-11)6-12-8-4-5-14(3)13-8/h4-6H,1-3H3,(H,12,13)
InChIKeyFLJCNOWRDWAZCR-UHFFFAOYSA-N
XLogP0.55
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 67047784) is 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione is Cn1ccc(NC=C2C(=O)OC(C)(C)OC2=O)n1.
What is the InChIKey of 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FLJCNOWRDWAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(2)17-9(15)7(10(16)18-11)6-12-8-4-5-14(3)13-8/h4-6H,1-3H3,(H,12,13).
What are the key properties of 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 251.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(1-methylpyrazol-3-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67047784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).