1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole

C12H20N2O — CID 175891520

IUPAC1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole
SMILES[2H]n1nc(C)c(C2CC(C)OC(C)C2)c1C
InChIInChI=1S/C12H20N2O/c1-7-5-11(6-8(2)15-7)12-9(3)13-14-10(12)4/h7-8,11H,5-6H2,1-4H3,(H,13,14)/i/hD
InChIKeyZVABCTGQJKIIOJ-DYCDLGHISA-N
MW209.31 g/mol
LogP2.70
Rot. Bonds1

About 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole

1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole (PubChem CID 175891520) has the molecular formula C12H20N2O and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole
PubChem CID175891520
Molecular FormulaC12H20N2O
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole
SMILES[2H]n1nc(C)c(C2CC(C)OC(C)C2)c1C
InChIInChI=1S/C12H20N2O/c1-7-5-11(6-8(2)15-7)12-9(3)13-14-10(12)4/h7-8,11H,5-6H2,1-4H3,(H,13,14)/i/hD
InChIKeyZVABCTGQJKIIOJ-DYCDLGHISA-N
XLogP2.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole?
The IUPAC name of 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole (CID 175891520) is 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole is [2H]n1nc(C)c(C2CC(C)OC(C)C2)c1C.
What is the InChIKey of 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole?
The InChIKey is ZVABCTGQJKIIOJ-DYCDLGHISA-N. The full InChI is InChI=1S/C12H20N2O/c1-7-5-11(6-8(2)15-7)12-9(3)13-14-10(12)4/h7-8,11H,5-6H2,1-4H3,(H,13,14)/i/hD.
What are the key properties of 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole?
1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole has a molecular weight of 209.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-(2,6-dimethyloxan-4-yl)-3,5-dimethylpyrazole is sourced from PubChem (CID 175891520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).