4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate

C8H8F3N3O2 — CID 170568139

IUPAC4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2n(n1)CCNC2)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)16-6-3-5-4-12-1-2-14(5)13-6/h3,12H,1-2,4H2
InChIKeyXJEXOHJWHMMGTO-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.45
Rot. Bonds1

About 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate

4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate (PubChem CID 170568139) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate
PubChem CID170568139
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2n(n1)CCNC2)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)16-6-3-5-4-12-1-2-14(5)13-6/h3,12H,1-2,4H2
InChIKeyXJEXOHJWHMMGTO-UHFFFAOYSA-N
XLogP0.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-(difluoromethyl)-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)cyclopropane-1-carboxamide
CID 132300212
(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68985265
(3R)-3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68985998
2-(difluoromethyl)-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 177764358
(6S)-2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 177764440
(6S)-2-(difluoromethyl)-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 177764542
tert-butyl N-[(6R)-2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
CID 177764674
(6R)-2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 177764796
2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 177764934
2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 177970343
tert-butyl N-[2-(difluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
CID 177970634
(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid
CID 68985266

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate (CID 170568139) is 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate is O=C(Oc1cc2n(n1)CCNC2)C(F)(F)F.
What is the InChIKey of 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate?
The InChIKey is XJEXOHJWHMMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)16-6-3-5-4-12-1-2-14(5)13-6/h3,12H,1-2,4H2.
What are the key properties of 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate?
4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate has a molecular weight of 235.16 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 170568139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).