N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid

C12H15F6N3O3 — CID 155225320

IUPACN-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Cn1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O.C2HF3O2/c11-10(12,13)7-16-6-9(5-14-16)15-8-1-3-17-4-2-8;3-2(4,5)1(6)7/h5-6,8,15H,1-4,7H2;(H,6,7)
InChIKeyIGSGNNNULYCZSD-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.67
Rot. Bonds3

About N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid

N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225320) has the molecular formula C12H15F6N3O3 and a molecular weight of 363.26 g/mol. Its IUPAC name is N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225320
Molecular FormulaC12H15F6N3O3
Molecular Weight363.26 g/mol
Exact Mass363.10
IUPAC NameN-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Cn1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O.C2HF3O2/c11-10(12,13)7-16-6-9(5-14-16)15-8-1-3-17-4-2-8;3-2(4,5)1(6)7/h5-6,8,15H,1-4,7H2;(H,6,7)
InChIKeyIGSGNNNULYCZSD-UHFFFAOYSA-N
XLogP2.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-methyl-N-(oxan-4-yl)-1H-pyrazol-4-amine
CID 43608643
1-(oxan-4-yl)-1H-pyrazol-4-amine hydrochloride
CID 90281334
4,4,4-trifluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)butanamide
CID 71810259
1-(Tetrahydro-2H-pyran-4-YL)-1H-pyrazol-4-amine
CID 51063703
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
N-(3,3-dimethyloxan-4-yl)-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225124
1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 155225128
1-methyl-N-(1-methylazetidin-3-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225135

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155225320) is N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid is FC(F)(F)Cn1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IGSGNNNULYCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O.C2HF3O2/c11-10(12,13)7-16-6-9(5-14-16)15-8-1-3-17-4-2-8;3-2(4,5)1(6)7/h5-6,8,15H,1-4,7H2;(H,6,7).
What are the key properties of N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 363.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).