1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione

C12H14N4O2 — CID 71600329

IUPAC1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)cc1C(=O)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H14N4O2/c1-7-9(5-15(3)13-7)11(17)12(18)10-6-16(4)14-8(10)2/h5-6H,1-4H3
InChIKeySUDASRQTHLQYAQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.84
Rot. Bonds3

About 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione

1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 71600329) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID71600329
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)cc1C(=O)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H14N4O2/c1-7-9(5-15(3)13-7)11(17)12(18)10-6-16(4)14-8(10)2/h5-6H,1-4H3
InChIKeySUDASRQTHLQYAQ-UHFFFAOYSA-N
XLogP0.84
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione (CID 71600329) is 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(C)cc1C(=O)C(=O)c1cn(C)nc1C.
What is the InChIKey of 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is SUDASRQTHLQYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-9(5-15(3)13-7)11(17)12(18)10-6-16(4)14-8(10)2/h5-6H,1-4H3.
What are the key properties of 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione?
1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 246.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1,3-dimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 71600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).