ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole

C15H25F3N2O — CID 157042375

IUPACethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC.CC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C13H19F3N2O.C2H6/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10;1-2/h6,9-10H,3-5,7-8H2,1-2H3;1-2H3
InChIKeyPMCBTAVKUIUWBK-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.48
Rot. Bonds3

About ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole

ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 157042375) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID157042375
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Nameethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC.CC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C13H19F3N2O.C2H6/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10;1-2/h6,9-10H,3-5,7-8H2,1-2H3;1-2H3
InChIKeyPMCBTAVKUIUWBK-UHFFFAOYSA-N
XLogP4.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 157042375) is ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole is CC.CC(C)c1cc(C(F)(F)F)n(CC2CCCOC2)n1.
What is the InChIKey of ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is PMCBTAVKUIUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O.C2H6/c1-9(2)11-6-12(13(14,15)16)18(17-11)7-10-4-3-5-19-8-10;1-2/h6,9-10H,3-5,7-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole?
ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 306.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(oxan-3-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157042375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).