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

C11H14F5N3O3 — CID 155225178

IUPAC1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)n1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13F2N3O.C2HF3O2/c10-9(11)14-6-8(5-12-14)13-7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7,9,13H,1-4H2;(H,6,7)
InChIKeyXQSNQSGWHBQQAG-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.50
Rot. Bonds3

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

1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225178) has the molecular formula C11H14F5N3O3 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225178
Molecular FormulaC11H14F5N3O3
Molecular Weight331.24 g/mol
Exact Mass331.10
IUPAC Name1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)n1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13F2N3O.C2HF3O2/c10-9(11)14-6-8(5-12-14)13-7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7,9,13H,1-4H2;(H,6,7)
InChIKeyXQSNQSGWHBQQAG-UHFFFAOYSA-N
XLogP2.50
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155225178) is 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid is FC(F)n1cc(NC2CCOCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XQSNQSGWHBQQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O.C2HF3O2/c10-9(11)14-6-8(5-12-14)13-7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7,9,13H,1-4H2;(H,6,7).
What are the key properties of 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid?
1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 331.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).