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

C11H16F2N2O3 — CID 83094959

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCn1cc(C(O)C(F)(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16F2N2O3/c1-10(2,3)7-6(5-15(4)14-7)8(16)11(12,13)9(17)18/h5,8,16H,1-4H3,(H,17,18)
InChIKeyIRMXEAWBVLSKLA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.47
Rot. Bonds3

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

3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 83094959) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID83094959
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCn1cc(C(O)C(F)(F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16F2N2O3/c1-10(2,3)7-6(5-15(4)14-7)8(16)11(12,13)9(17)18/h5,8,16H,1-4H3,(H,17,18)
InChIKeyIRMXEAWBVLSKLA-UHFFFAOYSA-N
XLogP1.47
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.47
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)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 83094959) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is Cn1cc(C(O)C(F)(F)C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is IRMXEAWBVLSKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-10(2,3)7-6(5-15(4)14-7)8(16)11(12,13)9(17)18/h5,8,16H,1-4H3,(H,17,18).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.47, 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)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 83094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).