5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole

C5H4F3N5 — CID 71551965

IUPAC5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILES[N-]=[N+]=NCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H4F3N5/c6-5(7,8)4-1-3(11-12-4)2-10-13-9/h1H,2H2,(H,11,12)
InChIKeyYLCYHCDPFPMZFU-UHFFFAOYSA-N
MW191.12 g/mol
LogP2.24
Rot. Bonds2

About 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole

5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 71551965) has the molecular formula C5H4F3N5 and a molecular weight of 191.12 g/mol. Its IUPAC name is 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole
PubChem CID71551965
Molecular FormulaC5H4F3N5
Molecular Weight191.12 g/mol
Exact Mass191.04
IUPAC Name5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILES[N-]=[N+]=NCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H4F3N5/c6-5(7,8)4-1-3(11-12-4)2-10-13-9/h1H,2H2,(H,11,12)
InChIKeyYLCYHCDPFPMZFU-UHFFFAOYSA-N
XLogP2.24
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.12
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole (CID 71551965) is 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole is [N-]=[N+]=NCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YLCYHCDPFPMZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N5/c6-5(7,8)4-1-3(11-12-4)2-10-13-9/h1H,2H2,(H,11,12).
What are the key properties of 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole?
5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 191.12 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 71551965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).