5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid

C7H8F3N3O2 — CID 156518060

IUPAC5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCC(F)(F)F)[nH]n1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-11-2-4-1-5(6(14)15)13-12-4/h1,11H,2-3H2,(H,12,13)(H,14,15)
InChIKeyKHWYPHXHKNJYDG-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.76
Rot. Bonds4

About 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid

5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 156518060) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID156518060
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCC(F)(F)F)[nH]n1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-11-2-4-1-5(6(14)15)13-12-4/h1,11H,2-3H2,(H,12,13)(H,14,15)
InChIKeyKHWYPHXHKNJYDG-UHFFFAOYSA-N
XLogP0.76
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid (CID 156518060) is 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CNCC(F)(F)F)[nH]n1.
What is the InChIKey of 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is KHWYPHXHKNJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)3-11-2-4-1-5(6(14)15)13-12-4/h1,11H,2-3H2,(H,12,13)(H,14,15).
What are the key properties of 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 156518060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).