tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C16H24F2N4O2 — CID 122419957

IUPACtert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1
InChIInChI=1S/C16H24F2N4O2/c1-15(2,3)24-14(23)20-7-8-22-13(10-20)12(9-19-22)21-6-4-5-16(17,18)11-21/h9H,4-8,10-11H2,1-3H3
InChIKeyPDPXHLZCXODDFR-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419957) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419957
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Nametert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1
InChIInChI=1S/C16H24F2N4O2/c1-15(2,3)24-14(23)20-7-8-22-13(10-20)12(9-19-22)21-6-4-5-16(17,18)11-21/h9H,4-8,10-11H2,1-3H3
InChIKeyPDPXHLZCXODDFR-UHFFFAOYSA-N
XLogP2.87
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419957) is tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.
What is the InChIKey of tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PDPXHLZCXODDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-15(2,3)24-14(23)20-7-8-22-13(10-20)12(9-19-22)21-6-4-5-16(17,18)11-21/h9H,4-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).