2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid

C13H19F3N4O2 — CID 155225138

IUPAC2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CC(Nc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4.C2HF3O2/c1-14-7-11(8-14)3-9(4-11)13-10-5-12-15(2)6-10;3-2(4,5)1(6)7/h5-6,9,13H,3-4,7-8H2,1-2H3;(H,6,7)
InChIKeyVPVIJYFQJGYPOB-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.56
Rot. Bonds2

About 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid

2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225138) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
PubChem CID155225138
Molecular FormulaC13H19F3N4O2
Molecular Weight320.31 g/mol
Exact Mass320.15
IUPAC Name2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CC(Nc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4.C2HF3O2/c1-14-7-11(8-14)3-9(4-11)13-10-5-12-15(2)6-10;3-2(4,5)1(6)7/h5-6,9,13H,3-4,7-8H2,1-2H3;(H,6,7)
InChIKeyVPVIJYFQJGYPOB-UHFFFAOYSA-N
XLogP1.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid (CID 155225138) is 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid is CN1CC2(CC(Nc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VPVIJYFQJGYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4.C2HF3O2/c1-14-7-11(8-14)3-9(4-11)13-10-5-12-15(2)6-10;3-2(4,5)1(6)7/h5-6,9,13H,3-4,7-8H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 320.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).