3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole

C6H9F3N2 — CID 163229191

IUPAC3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole
SMILESCC1=CCNN1CC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5-2-3-10-11(5)4-6(7,8)9/h2,10H,3-4H2,1H3
InChIKeyWTKNHQUPZZKYSA-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.27
Rot. Bonds1

About 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole

3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole (PubChem CID 163229191) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole
PubChem CID163229191
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole
SMILESCC1=CCNN1CC(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-5-2-3-10-11(5)4-6(7,8)9/h2,10H,3-4H2,1H3
InChIKeyWTKNHQUPZZKYSA-UHFFFAOYSA-N
XLogP1.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole (CID 163229191) is 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole is CC1=CCNN1CC(F)(F)F.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole?
The InChIKey is WTKNHQUPZZKYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-5-2-3-10-11(5)4-6(7,8)9/h2,10H,3-4H2,1H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole?
3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole has a molecular weight of 166.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole is sourced from PubChem (CID 163229191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).