ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole

C17H25F3N2 — CID 143408322

IUPACethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCC.CC.CCc1cc(C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2.2C2H6/c1-3-11-7-9(2)17-18(11)12-6-4-5-10(8-12)13(14,15)16;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3
InChIKeyICBNANSDIWCBPL-UHFFFAOYSA-N
MW314.40 g/mol
LogP5.81
Rot. Bonds2

About ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole

ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 143408322) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Nameethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID143408322
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Nameethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCC.CC.CCc1cc(C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2.2C2H6/c1-3-11-7-9(2)17-18(11)12-6-4-5-10(8-12)13(14,15)16;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3
InChIKeyICBNANSDIWCBPL-UHFFFAOYSA-N
XLogP5.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 143408322) is ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole is CC.CC.CCc1cc(C)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is ICBNANSDIWCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2.2C2H6/c1-3-11-7-9(2)17-18(11)12-6-4-5-10(8-12)13(14,15)16;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole?
ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 314.40 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 143408322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).