1-prop-2-ynyl-3-(trifluoromethyl)pyrazole

C7H5F3N2 — CID 2780402

IUPAC1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
SMILESC#CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2/c1-2-4-12-5-3-6(11-12)7(8,9)10/h1,3,5H,4H2
InChIKeyOEYLEMYQSLILPI-UHFFFAOYSA-N
MW174.12 g/mol
LogP1.54
Rot. Bonds1

About 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole

1-prop-2-ynyl-3-(trifluoromethyl)pyrazole (PubChem CID 2780402) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
PubChem CID2780402
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
SMILESC#CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2/c1-2-4-12-5-3-6(11-12)7(8,9)10/h1,3,5H,4H2
InChIKeyOEYLEMYQSLILPI-UHFFFAOYSA-N
XLogP1.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole (CID 2780402) is 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole is C#CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OEYLEMYQSLILPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2/c1-2-4-12-5-3-6(11-12)7(8,9)10/h1,3,5H,4H2.
What are the key properties of 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
1-prop-2-ynyl-3-(trifluoromethyl)pyrazole has a molecular weight of 174.12 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2780402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).