3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole

C12H22N2O — CID 138627474

IUPAC3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole
SMILESCCCC(C)c1cn(CC)nc1OCC
InChIInChI=1S/C12H22N2O/c1-5-8-10(4)11-9-14(6-2)13-12(11)15-7-3/h9-10H,5-8H2,1-4H3
InChIKeyOMLMOAQVLVOBAI-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.21
Rot. Bonds6

About 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole

3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole (PubChem CID 138627474) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole.

Molecular Properties

Compound Name3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole
PubChem CID138627474
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole
SMILESCCCC(C)c1cn(CC)nc1OCC
InChIInChI=1S/C12H22N2O/c1-5-8-10(4)11-9-14(6-2)13-12(11)15-7-3/h9-10H,5-8H2,1-4H3
InChIKeyOMLMOAQVLVOBAI-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole?
The IUPAC name of 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole (CID 138627474) is 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole.
What is the SMILES notation for 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole?
The canonical SMILES for 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole is CCCC(C)c1cn(CC)nc1OCC.
What is the InChIKey of 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole?
The InChIKey is OMLMOAQVLVOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-8-10(4)11-9-14(6-2)13-12(11)15-7-3/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole?
3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole has a molecular weight of 210.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-ethyl-4-pentan-2-ylpyrazole is sourced from PubChem (CID 138627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).