2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid

C11H16F3N3O2 — CID 64777170

IUPAC2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-3-7(2)17-5-4-8(16-17)6-10(15,9(18)19)11(12,13)14/h4-5,7H,3,6,15H2,1-2H3,(H,18,19)
InChIKeyGXWKCEDMFNRGHS-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.74
Rot. Bonds5

About 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid

2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 64777170) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID64777170
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-3-7(2)17-5-4-8(16-17)6-10(15,9(18)19)11(12,13)14/h4-5,7H,3,6,15H2,1-2H3,(H,18,19)
InChIKeyGXWKCEDMFNRGHS-UHFFFAOYSA-N
XLogP1.74
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 64777170) is 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is CCC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is GXWKCEDMFNRGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-3-7(2)17-5-4-8(16-17)6-10(15,9(18)19)11(12,13)14/h4-5,7H,3,6,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 64777170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).