N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid

C13H20F3N3O3 — CID 155225124

IUPACN-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCOCC2(C)C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2)8-15-5-4-10(11)13-9-6-12-14(3)7-9;3-2(4,5)1(6)7/h6-7,10,13H,4-5,8H2,1-3H3;(H,6,7)
InChIKeyMSOIKORWJLXWAK-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.28
Rot. Bonds2

About N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid

N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225124) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225124
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC NameN-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCOCC2(C)C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2)8-15-5-4-10(11)13-9-6-12-14(3)7-9;3-2(4,5)1(6)7/h6-7,10,13H,4-5,8H2,1-3H3;(H,6,7)
InChIKeyMSOIKORWJLXWAK-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)butanamide
CID 71810259
1-(2,2-difluoroethyl)-N-(oxan-4-yl)pyrazol-4-amine
CID 115777614
N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 151933544
N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 155225014
1-methyl-N-(1-propan-2-ylpyrazol-4-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 155225015
N-(1-methylpyrazol-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 155225030
2-methyl-N-(1-methylpyrazol-4-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 155225138
1-methyl-N-(2-morpholin-4-ylethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225167
1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225178
1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine
CID 155225179
N-(2,2-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225215
N-(1-methylpyrazol-4-yl)-1-propan-2-ylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 155225239

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155225124) is N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is Cn1cc(NC2CCOCC2(C)C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MSOIKORWJLXWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.C2HF3O2/c1-11(2)8-15-5-4-10(11)13-9-6-12-14(3)7-9;3-2(4,5)1(6)7/h6-7,10,13H,4-5,8H2,1-3H3;(H,6,7).
What are the key properties of N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 323.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).