1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C14H21F3N4O3 — CID 155225128

IUPAC1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Nc2cnn(C3COC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O.C2HF3O2/c1-15-4-2-10(3-5-15)14-11-6-13-16(7-11)12-8-17-9-12;3-2(4,5)1(6)7/h6-7,10,12,14H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyVCDBHARQABGXID-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.59
Rot. Bonds3

About 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225128) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225128
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Name1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Nc2cnn(C3COC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O.C2HF3O2/c1-15-4-2-10(3-5-15)14-11-6-13-16(7-11)12-8-17-9-12;3-2(4,5)1(6)7/h6-7,10,12,14H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyVCDBHARQABGXID-UHFFFAOYSA-N
XLogP1.59
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 155225128) is 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CN1CCC(Nc2cnn(C3COC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VCDBHARQABGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O.C2HF3O2/c1-15-4-2-10(3-5-15)14-11-6-13-16(7-11)12-8-17-9-12;3-2(4,5)1(6)7/h6-7,10,12,14H,2-5,8-9H2,1H3;(H,6,7).
What are the key properties of 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 350.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).