1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone

C8H9F3N2O — CID 118674851

IUPAC1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O/c1-6(14)7-2-4-13(12-7)5-3-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyFEDGUYMWZRLTCM-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone

1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone (PubChem CID 118674851) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
PubChem CID118674851
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O/c1-6(14)7-2-4-13(12-7)5-3-8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyFEDGUYMWZRLTCM-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone (CID 118674851) is 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone is CC(=O)c1ccn(CCC(F)(F)F)n1.
What is the InChIKey of 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
The InChIKey is FEDGUYMWZRLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-6(14)7-2-4-13(12-7)5-3-8(9,10)11/h2,4H,3,5H2,1H3.
What are the key properties of 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone?
1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone has a molecular weight of 206.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 118674851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).