3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid

C11H17FN2O2 — CID 83089381

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCn1cc(CC(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H17FN2O2/c1-11(2,3)9-7(6-14(4)13-9)5-8(12)10(15)16/h6,8H,5H2,1-4H3,(H,15,16)
InChIKeyUEPDENGCVVNVJC-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.68
Rot. Bonds3

About 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid

3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid (PubChem CID 83089381) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
PubChem CID83089381
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCn1cc(CC(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H17FN2O2/c1-11(2,3)9-7(6-14(4)13-9)5-8(12)10(15)16/h6,8H,5H2,1-4H3,(H,15,16)
InChIKeyUEPDENGCVVNVJC-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic 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)-2-fluoropropanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid (CID 83089381) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid is Cn1cc(CC(F)C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
The InChIKey is UEPDENGCVVNVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-11(2,3)9-7(6-14(4)13-9)5-8(12)10(15)16/h6,8H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.68, 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)-2-fluoropropanoic acid is sourced from PubChem (CID 83089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).