5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid

C8H10F3N3O2 — CID 146315642

IUPAC5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(c1cc(N)n(C(=O)O)n1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-7(2,8(9,10)11)4-3-5(12)14(13-4)6(15)16/h3H,12H2,1-2H3,(H,15,16)
InChIKeyKAYIZVJHVXYPBT-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.83
Rot. Bonds1

About 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid

5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 146315642) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid
PubChem CID146315642
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(c1cc(N)n(C(=O)O)n1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-7(2,8(9,10)11)4-3-5(12)14(13-4)6(15)16/h3H,12H2,1-2H3,(H,15,16)
InChIKeyKAYIZVJHVXYPBT-UHFFFAOYSA-N
XLogP1.83
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid (CID 146315642) is 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid is CC(C)(c1cc(N)n(C(=O)O)n1)C(F)(F)F.
What is the InChIKey of 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is KAYIZVJHVXYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-7(2,8(9,10)11)4-3-5(12)14(13-4)6(15)16/h3H,12H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid?
5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 146315642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).