1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)

C10H11F6N3O4 — CID 53484305

IUPAC1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(C2CNC2)c1
InChIInChI=1S/C6H9N3.2C2HF3O2/c1-2-8-9(3-1)6-4-7-5-6;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5H2;2*(H,6,7)
InChIKeySUOMXUHZXPRFRL-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.29
Rot. Bonds1

About 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)

1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53484305) has the molecular formula C10H11F6N3O4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID53484305
Molecular FormulaC10H11F6N3O4
Molecular Weight351.20 g/mol
Exact Mass351.07
IUPAC Name1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(C2CNC2)c1
InChIInChI=1S/C6H9N3.2C2HF3O2/c1-2-8-9(3-1)6-4-7-5-6;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5H2;2*(H,6,7)
InChIKeySUOMXUHZXPRFRL-UHFFFAOYSA-N
XLogP1.29
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid) (CID 53484305) is 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(C2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SUOMXUHZXPRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3.2C2HF3O2/c1-2-8-9(3-1)6-4-7-5-6;2*3-2(4,5)1(6)7/h1-3,6-7H,4-5H2;2*(H,6,7).
What are the key properties of 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid)?
1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 351.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)pyrazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53484305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).