3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide

C6H6F3N3O2 — CID 174851025

IUPAC3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide
SMILESNC(=O)C1(OCC(F)(F)F)C=CN=N1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(4(10)13)1-2-11-12-5/h1-2H,3H2,(H2,10,13)
InChIKeyVNLKIXUQYMZJMZ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.73
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide

3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide (PubChem CID 174851025) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide
PubChem CID174851025
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide
SMILESNC(=O)C1(OCC(F)(F)F)C=CN=N1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(4(10)13)1-2-11-12-5/h1-2H,3H2,(H2,10,13)
InChIKeyVNLKIXUQYMZJMZ-UHFFFAOYSA-N
XLogP0.73
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide (CID 174851025) is 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide is NC(=O)C1(OCC(F)(F)F)C=CN=N1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide?
The InChIKey is VNLKIXUQYMZJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(4(10)13)1-2-11-12-5/h1-2H,3H2,(H2,10,13).
What are the key properties of 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide?
3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide has a molecular weight of 209.13 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 174851025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).