5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride

C8H4ClF3N4O2 — CID 169166888

IUPAC5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride
SMILESO=C(Cl)c1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C8H4ClF3N4O2/c9-5(17)7-15-14-6(18-7)4-1-13-16(2-4)3-8(10,11)12/h1-2H,3H2
InChIKeyMPXNUIDFFHWCSY-UHFFFAOYSA-N
MW280.59 g/mol
LogP1.87
Rot. Bonds3

About 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride

5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride (PubChem CID 169166888) has the molecular formula C8H4ClF3N4O2 and a molecular weight of 280.59 g/mol. Its IUPAC name is 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride
PubChem CID169166888
Molecular FormulaC8H4ClF3N4O2
Molecular Weight280.59 g/mol
Exact Mass280.00
IUPAC Name5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride
SMILESO=C(Cl)c1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C8H4ClF3N4O2/c9-5(17)7-15-14-6(18-7)4-1-13-16(2-4)3-8(10,11)12/h1-2H,3H2
InChIKeyMPXNUIDFFHWCSY-UHFFFAOYSA-N
XLogP1.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride?
The IUPAC name of 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride (CID 169166888) is 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride.
What is the SMILES notation for 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride?
The canonical SMILES for 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride is O=C(Cl)c1nnc(-c2cnn(CC(F)(F)F)c2)o1.
What is the InChIKey of 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride?
The InChIKey is MPXNUIDFFHWCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4O2/c9-5(17)7-15-14-6(18-7)4-1-13-16(2-4)3-8(10,11)12/h1-2H,3H2.
What are the key properties of 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride?
5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride has a molecular weight of 280.59 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carbonyl chloride is sourced from PubChem (CID 169166888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).