[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate

C13H20N2O4 — CID 97249049

IUPAC[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC[C@@H](OC(=O)c1cc(C(C)C)nn1C)C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-6-11(13(17)18-5)19-12(16)10-7-9(8(2)3)14-15(10)4/h7-8,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyIMCXJHKFYACERX-LLVKDONJSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds5

About [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate

[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 97249049) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID97249049
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC[C@@H](OC(=O)c1cc(C(C)C)nn1C)C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-6-11(13(17)18-5)19-12(16)10-7-9(8(2)3)14-15(10)4/h7-8,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyIMCXJHKFYACERX-LLVKDONJSA-N
XLogP1.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (CID 97249049) is [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is CC[C@@H](OC(=O)c1cc(C(C)C)nn1C)C(=O)OC.
What is the InChIKey of [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is IMCXJHKFYACERX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-6-11(13(17)18-5)19-12(16)10-7-9(8(2)3)14-15(10)4/h7-8,11H,6H2,1-5H3/t11-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 97249049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).