1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole

C8H7F3N2O — CID 91560620

IUPAC1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole
SMILESC#CCOc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H7F3N2O/c1-3-4-14-7-5-6(8(9,10)11)12-13(7)2/h1,5H,4H2,2H3
InChIKeyFRJSUWUIWSZRCI-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.45
Rot. Bonds2

About 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole

1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole (PubChem CID 91560620) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole
PubChem CID91560620
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole
SMILESC#CCOc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H7F3N2O/c1-3-4-14-7-5-6(8(9,10)11)12-13(7)2/h1,5H,4H2,2H3
InChIKeyFRJSUWUIWSZRCI-UHFFFAOYSA-N
XLogP1.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole (CID 91560620) is 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole is C#CCOc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is FRJSUWUIWSZRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c1-3-4-14-7-5-6(8(9,10)11)12-13(7)2/h1,5H,4H2,2H3.
What are the key properties of 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole?
1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 204.15 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91560620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).