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

C11H17FN2O3 — CID 83095141

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCn1cc(C(O)C(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H17FN2O3/c1-11(2,3)9-6(5-14(4)13-9)8(15)7(12)10(16)17/h5,7-8,15H,1-4H3,(H,16,17)
InChIKeyTZUOIDOVLZWVBZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.17
Rot. Bonds3

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

3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid (PubChem CID 83095141) has the molecular formula C11H17FN2O3 and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
PubChem CID83095141
Molecular FormulaC11H17FN2O3
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCn1cc(C(O)C(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H17FN2O3/c1-11(2,3)9-6(5-14(4)13-9)8(15)7(12)10(16)17/h5,7-8,15H,1-4H3,(H,16,17)
InChIKeyTZUOIDOVLZWVBZ-UHFFFAOYSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid (CID 83095141) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid is Cn1cc(C(O)C(F)C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The InChIKey is TZUOIDOVLZWVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3/c1-11(2,3)9-6(5-14(4)13-9)8(15)7(12)10(16)17/h5,7-8,15H,1-4H3,(H,16,17).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 83095141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).