2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione

C11H13N3O4S — CID 134873937

IUPAC2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCSC(Nc1ccn[nH]1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H13N3O4S/c1-11(2)17-9(15)7(10(16)18-11)8(19-3)13-6-4-5-12-14-6/h4-5H,1-3H3,(H2,12,13,14)
InChIKeyPDPPMQDJKJPCLN-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.23
Rot. Bonds3

About 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 134873937) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID134873937
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCSC(Nc1ccn[nH]1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H13N3O4S/c1-11(2)17-9(15)7(10(16)18-11)8(19-3)13-6-4-5-12-14-6/h4-5H,1-3H3,(H2,12,13,14)
InChIKeyPDPPMQDJKJPCLN-UHFFFAOYSA-N
XLogP1.23
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione (CID 134873937) is 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione is CSC(Nc1ccn[nH]1)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is PDPPMQDJKJPCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-11(2)17-9(15)7(10(16)18-11)8(19-3)13-6-4-5-12-14-6/h4-5H,1-3H3,(H2,12,13,14).
What are the key properties of 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 283.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[methylsulfanyl-(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134873937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).