4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole

C13H17F3N2 — CID 90167989

IUPAC4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17F3N2/c1-6-10-9(7-8-12(2,3)4)11(13(14,15)16)17-18(10)5/h6H2,1-5H3
InChIKeyBMPUVZPXZKXPCG-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.40
Rot. Bonds1

About 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole

4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 90167989) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID90167989
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17F3N2/c1-6-10-9(7-8-12(2,3)4)11(13(14,15)16)17-18(10)5/h6H2,1-5H3
InChIKeyBMPUVZPXZKXPCG-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole (CID 90167989) is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole is CCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is BMPUVZPXZKXPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-6-10-9(7-8-12(2,3)4)11(13(14,15)16)17-18(10)5/h6H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole?
4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 258.29 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90167989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).