tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H23F3N4O3 — CID 122419992

IUPACtert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3N4O3/c1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20/h6,10-11H,5,7-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyPHEBCZVLOQATJR-VUWPPUDQSA-N
MW388.39 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419992) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419992
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Nametert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3N4O3/c1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20/h6,10-11H,5,7-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyPHEBCZVLOQATJR-VUWPPUDQSA-N
XLogP2.94
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419992) is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PHEBCZVLOQATJR-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20/h6,10-11H,5,7-9H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).