[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate

C16H23F3N4O2 — CID 135342095

IUPAC[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H23F3N4O2/c1-10(24)25-14(2,3)7-22-8-15(9-22)4-11(5-15)23-6-12(20)13(21-23)16(17,18)19/h6,11H,4-5,7-9,20H2,1-3H3
InChIKeyCTSYVYXJLSUSOL-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.46
Rot. Bonds4

About [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate

[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate (PubChem CID 135342095) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
PubChem CID135342095
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H23F3N4O2/c1-10(24)25-14(2,3)7-22-8-15(9-22)4-11(5-15)23-6-12(20)13(21-23)16(17,18)19/h6,11H,4-5,7-9,20H2,1-3H3
InChIKeyCTSYVYXJLSUSOL-UHFFFAOYSA-N
XLogP2.46
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
CID 135341925
Tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135342036
1-[2-(Oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]-3-(trifluoromethyl)pyrazol-4-amine
CID 135342072
[2-Methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate
CID 135342085
Tert-butyl 4-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 176132752
Tert-butyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705240
tert-butyl (2S)-2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 125725441
tert-butyl (2R)-2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 125725442
tert-butyl 2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoate
CID 132586066
Tert-butyl 6-[4-amino-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 157744106
tert-butyl 2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 165900396
tert-butyl 2-[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoate
CID 165903494

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate (CID 135342095) is [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1.
What is the InChIKey of [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate?
The InChIKey is CTSYVYXJLSUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-10(24)25-14(2,3)7-22-8-15(9-22)4-11(5-15)23-6-12(20)13(21-23)16(17,18)19/h6,11H,4-5,7-9,20H2,1-3H3.
What are the key properties of [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate?
[1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate has a molecular weight of 360.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 135342095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).