4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole

C10H16N2O — CID 61236679

IUPAC4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole
SMILESCCc1c(C)nn(CC2CO2)c1C
InChIInChI=1S/C10H16N2O/c1-4-10-7(2)11-12(8(10)3)5-9-6-13-9/h9H,4-6H2,1-3H3
InChIKeyIHGYBHCUWHUMEO-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.46
Rot. Bonds3

About 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole

4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole (PubChem CID 61236679) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole
PubChem CID61236679
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole
SMILESCCc1c(C)nn(CC2CO2)c1C
InChIInChI=1S/C10H16N2O/c1-4-10-7(2)11-12(8(10)3)5-9-6-13-9/h9H,4-6H2,1-3H3
InChIKeyIHGYBHCUWHUMEO-UHFFFAOYSA-N
XLogP1.46
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole?
The IUPAC name of 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole (CID 61236679) is 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole?
The canonical SMILES for 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole is CCc1c(C)nn(CC2CO2)c1C.
What is the InChIKey of 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole?
The InChIKey is IHGYBHCUWHUMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-10-7(2)11-12(8(10)3)5-9-6-13-9/h9H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole?
4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole has a molecular weight of 180.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole is sourced from PubChem (CID 61236679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).