(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate

C9H6F3N3O2 — CID 67450975

IUPAC(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccc2c(cnn2OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)17-15-7-2-1-6(13)3-5(7)4-14-15/h1-4H,13H2
InChIKeyYDLHMUGCHLJQCZ-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.14
Rot. Bonds1

About (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate

(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate (PubChem CID 67450975) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate
PubChem CID67450975
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccc2c(cnn2OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)17-15-7-2-1-6(13)3-5(7)4-14-15/h1-4H,13H2
InChIKeyYDLHMUGCHLJQCZ-UHFFFAOYSA-N
XLogP1.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate (CID 67450975) is (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate is Nc1ccc2c(cnn2OC(=O)C(F)(F)F)c1.
What is the InChIKey of (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is YDLHMUGCHLJQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)17-15-7-2-1-6(13)3-5(7)4-14-15/h1-4H,13H2.
What are the key properties of (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate?
(5-aminoindazol-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 245.16 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminoindazol-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67450975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).