1-butan-2-yl-3-(trifluoromethyl)pyrazole

C8H11F3N2 — CID 66015338

IUPAC1-butan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCC(C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-3-6(2)13-5-4-7(12-13)8(9,10)11/h4-6H,3H2,1-2H3
InChIKeySAEJIWXLXSMNIB-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.87
Rot. Bonds2

About 1-butan-2-yl-3-(trifluoromethyl)pyrazole

1-butan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 66015338) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-butan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID66015338
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name1-butan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCC(C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-3-6(2)13-5-4-7(12-13)8(9,10)11/h4-6H,3H2,1-2H3
InChIKeySAEJIWXLXSMNIB-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butan-2-yl-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butan-2-yl-3-(trifluoromethyl)pyrazole (CID 66015338) is 1-butan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-3-(trifluoromethyl)pyrazole is CCC(C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-butan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is SAEJIWXLXSMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c1-3-6(2)13-5-4-7(12-13)8(9,10)11/h4-6H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(trifluoromethyl)pyrazole?
1-butan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 192.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66015338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).