1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone

C9H11F3N2O2 — CID 166773576

IUPAC1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(OCCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(15)7-5-8(14(2)13-7)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyOZUSZHTVVDLDLE-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.95
Rot. Bonds4

About 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone

1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone (PubChem CID 166773576) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone
PubChem CID166773576
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(OCCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H11F3N2O2/c1-6(15)7-5-8(14(2)13-7)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyOZUSZHTVVDLDLE-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone (CID 166773576) is 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone is CC(=O)c1cc(OCCC(F)(F)F)n(C)n1.
What is the InChIKey of 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone?
The InChIKey is OZUSZHTVVDLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(15)7-5-8(14(2)13-7)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone?
1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone has a molecular weight of 236.19 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(3,3,3-trifluoropropoxy)pyrazol-3-yl]ethanone is sourced from PubChem (CID 166773576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).