3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine

C11H18F3N3 — CID 66643224

IUPAC3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(CCCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3/c1-10(2,3)8-7-9(15)17(16-8)6-4-5-11(12,13)14/h7H,4-6,15H2,1-3H3
InChIKeyQXCVOWIFQJBKBH-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.11
Rot. Bonds3

About 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine

3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine (PubChem CID 66643224) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine
PubChem CID66643224
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(CCCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3/c1-10(2,3)8-7-9(15)17(16-8)6-4-5-11(12,13)14/h7H,4-6,15H2,1-3H3
InChIKeyQXCVOWIFQJBKBH-UHFFFAOYSA-N
XLogP3.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine (CID 66643224) is 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine is CC(C)(C)c1cc(N)n(CCCC(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine?
The InChIKey is QXCVOWIFQJBKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-10(2,3)8-7-9(15)17(16-8)6-4-5-11(12,13)14/h7H,4-6,15H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine?
3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine has a molecular weight of 249.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4,4,4-trifluorobutyl)pyrazol-5-amine is sourced from PubChem (CID 66643224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).