3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole

C13H20N2O — CID 123191055

IUPAC3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole
SMILESCCc1cc(C2C3COCC32)n(C(C)C)n1
InChIInChI=1S/C13H20N2O/c1-4-9-5-12(15(14-9)8(2)3)13-10-6-16-7-11(10)13/h5,8,10-11,13H,4,6-7H2,1-3H3
InChIKeyOBZGOUDHOGKIAA-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.39
Rot. Bonds3

About 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole

3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole (PubChem CID 123191055) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole
PubChem CID123191055
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole
SMILESCCc1cc(C2C3COCC32)n(C(C)C)n1
InChIInChI=1S/C13H20N2O/c1-4-9-5-12(15(14-9)8(2)3)13-10-6-16-7-11(10)13/h5,8,10-11,13H,4,6-7H2,1-3H3
InChIKeyOBZGOUDHOGKIAA-UHFFFAOYSA-N
XLogP2.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-3-(difluoromethyl)-1-[(3S)-oxan-3-yl]pyrazole
CID 164630170
5-[(4-Fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 67158345
5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 118161753
1-(3,3-Difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123619943
3-Ethyl-5-[3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazole
CID 123703137
[6-(3-Ethyl-1-propan-2-ylpyrazol-5-yl)-3-fluoro-3-bicyclo[3.1.0]hexanyl]methanol
CID 123815409
1-(3,3-Difluorocyclopentyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123910824
1-(3,3-Difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole
CID 134316874
1-(3,3-Difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole
CID 134316932
1-[2-(Oxan-4-yl)ethyl]-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331560
5-Ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
CID 134331615
1-(Oxan-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331623

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole?
The IUPAC name of 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole (CID 123191055) is 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole is CCc1cc(C2C3COCC32)n(C(C)C)n1.
What is the InChIKey of 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole?
The InChIKey is OBZGOUDHOGKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-9-5-12(15(14-9)8(2)3)13-10-6-16-7-11(10)13/h5,8,10-11,13H,4,6-7H2,1-3H3.
What are the key properties of 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole?
3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole has a molecular weight of 220.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 123191055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).