2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole

C9H15F3N2 — CID 70993083

IUPAC2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCC1=NN(C(C)(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2/c1-6-5-7(9(10,11)12)14(13-6)8(2,3)4/h7H,5H2,1-4H3
InChIKeyVCGLZMGNCJIFOM-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.80
Rot. Bonds

About 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole

2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 70993083) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID70993083
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCC1=NN(C(C)(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2/c1-6-5-7(9(10,11)12)14(13-6)8(2,3)4/h7H,5H2,1-4H3
InChIKeyVCGLZMGNCJIFOM-UHFFFAOYSA-N
XLogP2.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole (CID 70993083) is 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole is CC1=NN(C(C)(C)C)C(C(F)(F)F)C1.
What is the InChIKey of 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is VCGLZMGNCJIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-6-5-7(9(10,11)12)14(13-6)8(2,3)4/h7H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole?
2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 208.23 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 70993083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).