N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid

C13H20F3N3O3 — CID 155225215

IUPACN-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCOC(C)(C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2)6-9(4-5-15-11)13-10-7-12-14(3)8-10;3-2(4,5)1(6)7/h7-9,13H,4-6H2,1-3H3;(H,6,7)
InChIKeyRCSTWJXVRVSRIS-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.42
Rot. Bonds2

About N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid

N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225215) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225215
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCOC(C)(C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2)6-9(4-5-15-11)13-10-7-12-14(3)8-10;3-2(4,5)1(6)7/h7-9,13H,4-6H2,1-3H3;(H,6,7)
InChIKeyRCSTWJXVRVSRIS-UHFFFAOYSA-N
XLogP2.42
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155225215) is N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is Cn1cc(NC2CCOC(C)(C)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RCSTWJXVRVSRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.C2HF3O2/c1-11(2)6-9(4-5-15-11)13-10-7-12-14(3)8-10;3-2(4,5)1(6)7/h7-9,13H,4-6H2,1-3H3;(H,6,7).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 323.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).