1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one

C9H7F3N4O2 — CID 65198328

IUPAC1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCn1ccc(-c2noc(CC(=O)C(F)(F)F)n2)n1
InChIInChI=1S/C9H7F3N4O2/c1-16-3-2-5(14-16)8-13-7(18-15-8)4-6(17)9(10,11)12/h2-3H,4H2,1H3
InChIKeyKLTCRSBLXJWULZ-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.14
Rot. Bonds3

About 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65198328) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65198328
Molecular FormulaC9H7F3N4O2
Molecular Weight260.18 g/mol
Exact Mass260.05
IUPAC Name1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCn1ccc(-c2noc(CC(=O)C(F)(F)F)n2)n1
InChIInChI=1S/C9H7F3N4O2/c1-16-3-2-5(14-16)8-13-7(18-15-8)4-6(17)9(10,11)12/h2-3H,4H2,1H3
InChIKeyKLTCRSBLXJWULZ-UHFFFAOYSA-N
XLogP1.14
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65198328) is 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is Cn1ccc(-c2noc(CC(=O)C(F)(F)F)n2)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is KLTCRSBLXJWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c1-16-3-2-5(14-16)8-13-7(18-15-8)4-6(17)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 260.18 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).