3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid

C12H17F3N2O2 — CID 83094584

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
SMILESCn1cc(C(CC(=O)O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H17F3N2O2/c1-11(2,3)10-7(6-17(4)16-10)8(5-9(18)19)12(13,14)15/h6,8H,5H2,1-4H3,(H,18,19)
InChIKeyBRTFNLKLWSRKCF-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.84
Rot. Bonds3

About 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid

3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 83094584) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
PubChem CID83094584
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
SMILESCn1cc(C(CC(=O)O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H17F3N2O2/c1-11(2,3)10-7(6-17(4)16-10)8(5-9(18)19)12(13,14)15/h6,8H,5H2,1-4H3,(H,18,19)
InChIKeyBRTFNLKLWSRKCF-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid 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 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid (CID 83094584) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid is Cn1cc(C(CC(=O)O)C(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is BRTFNLKLWSRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-11(2,3)10-7(6-17(4)16-10)8(5-9(18)19)12(13,14)15/h6,8H,5H2,1-4H3,(H,18,19).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 278.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 83094584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).