ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole

C11H17F3N2O — CID 145361103

IUPACethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole
SMILESCC.Cc1cn(C2CCOC2)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O.C2H6/c1-6-4-14(7-2-3-15-5-7)13-8(6)9(10,11)12;1-2/h4,7H,2-3,5H2,1H3;1-2H3
InChIKeyLETSITLJXQSHHK-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.20
Rot. Bonds1

About ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole

ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 145361103) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole
PubChem CID145361103
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Nameethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole
SMILESCC.Cc1cn(C2CCOC2)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O.C2H6/c1-6-4-14(7-2-3-15-5-7)13-8(6)9(10,11)12;1-2/h4,7H,2-3,5H2,1H3;1-2H3
InChIKeyLETSITLJXQSHHK-UHFFFAOYSA-N
XLogP3.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole (CID 145361103) is ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole is CC.Cc1cn(C2CCOC2)nc1C(F)(F)F.
What is the InChIKey of ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LETSITLJXQSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O.C2H6/c1-6-4-14(7-2-3-15-5-7)13-8(6)9(10,11)12;1-2/h4,7H,2-3,5H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole?
ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 250.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 145361103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).