3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid

C9H10F3N3O3 — CID 80997286

IUPAC3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid
SMILESCNC(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3/c1-13-7(16)6-2-3-15(14-6)4-5(8(17)18)9(10,11)12/h2-3,5H,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyCKSJVVSLBYGCET-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.51
Rot. Bonds4

About 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid (PubChem CID 80997286) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid
PubChem CID80997286
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid
SMILESCNC(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3/c1-13-7(16)6-2-3-15(14-6)4-5(8(17)18)9(10,11)12/h2-3,5H,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyCKSJVVSLBYGCET-UHFFFAOYSA-N
XLogP0.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid (CID 80997286) is 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid is CNC(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid?
The InChIKey is CKSJVVSLBYGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-13-7(16)6-2-3-15(14-6)4-5(8(17)18)9(10,11)12/h2-3,5H,4H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid has a molecular weight of 265.19 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]propanoic acid is sourced from PubChem (CID 80997286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).