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

C10H17F3N2O — CID 172596749

IUPACethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC.COc1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C8H11F3N2O.C2H6/c1-5(2)13-7(14-3)4-6(12-13)8(9,10)11;1-2/h4-5H,1-3H3;1-2H3
InChIKeyNJMKITSKHVQMMO-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.52
Rot. Bonds2

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

ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 172596749) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID172596749
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Nameethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC.COc1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C8H11F3N2O.C2H6/c1-5(2)13-7(14-3)4-6(12-13)8(9,10)11;1-2/h4-5H,1-3H3;1-2H3
InChIKeyNJMKITSKHVQMMO-UHFFFAOYSA-N
XLogP3.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 172596749) is ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC.COc1cc(C(F)(F)F)nn1C(C)C.
What is the InChIKey of ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is NJMKITSKHVQMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.C2H6/c1-5(2)13-7(14-3)4-6(12-13)8(9,10)11;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 238.25 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 172596749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).