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

C19H23F3N6O4 — CID 122419990

IUPACtert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(c4nnc(C(F)(F)F)o4)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N6O4/c1-10-7-28-13(9-26(10)17(30)32-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15-24-25-16(31-15)19(20,21)22/h6,10-11H,5,7-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyKQBCFAYDZPXLEQ-VUWPPUDQSA-N
MW456.43 g/mol
LogP2.94
Rot. Bonds2

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

tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419990) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419990
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Nametert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(c4nnc(C(F)(F)F)o4)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N6O4/c1-10-7-28-13(9-26(10)17(30)32-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15-24-25-16(31-15)19(20,21)22/h6,10-11H,5,7-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyKQBCFAYDZPXLEQ-VUWPPUDQSA-N
XLogP2.94
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419990) is tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(c4nnc(C(F)(F)F)o4)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KQBCFAYDZPXLEQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C19H23F3N6O4/c1-10-7-28-13(9-26(10)17(30)32-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15-24-25-16(31-15)19(20,21)22/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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).