1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C7H6F3N5O — CID 171363036

IUPAC1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3N5O/c8-7(9,10)6(16)5-3-13-15(4-5)2-1-12-14-11/h3-4H,1-2H2
InChIKeyYHSUTKXGRXIJDE-UHFFFAOYSA-N
MW233.15 g/mol
LogP1.94
Rot. Bonds4

About 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 171363036) has the molecular formula C7H6F3N5O and a molecular weight of 233.15 g/mol. Its IUPAC name is 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID171363036
Molecular FormulaC7H6F3N5O
Molecular Weight233.15 g/mol
Exact Mass233.05
IUPAC Name1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H6F3N5O/c8-7(9,10)6(16)5-3-13-15(4-5)2-1-12-14-11/h3-4H,1-2H2
InChIKeyYHSUTKXGRXIJDE-UHFFFAOYSA-N
XLogP1.94
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 171363036) is 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is [N-]=[N+]=NCCn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is YHSUTKXGRXIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O/c8-7(9,10)6(16)5-3-13-15(4-5)2-1-12-14-11/h3-4H,1-2H2.
What are the key properties of 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 233.15 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 171363036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).