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

C9H12F3N3O2 — CID 170910957

IUPAC1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(CC2CNC2)c1
InChIInChI=1S/C7H11N3.C2HF3O2/c1-2-9-10(3-1)6-7-4-8-5-7;3-2(4,5)1(6)7/h1-3,7-8H,4-6H2;(H,6,7)
InChIKeyRFOPDBSRCHVPRK-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.74
Rot. Bonds2

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

1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 170910957) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid
PubChem CID170910957
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(CC2CNC2)c1
InChIInChI=1S/C7H11N3.C2HF3O2/c1-2-9-10(3-1)6-7-4-8-5-7;3-2(4,5)1(6)7/h1-3,7-8H,4-6H2;(H,6,7)
InChIKeyRFOPDBSRCHVPRK-UHFFFAOYSA-N
XLogP0.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid (CID 170910957) is 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnn(CC2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is RFOPDBSRCHVPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3.C2HF3O2/c1-2-9-10(3-1)6-7-4-8-5-7;3-2(4,5)1(6)7/h1-3,7-8H,4-6H2;(H,6,7).
What are the key properties of 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid?
1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 251.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170910957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).