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

C16H24F2N4O2 — CID 122419907

IUPACtert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N4O2/c1-11-8-22-13(9-21(11)14(23)24-15(2,3)4)12(7-19-22)20-6-5-16(17,18)10-20/h7,11H,5-6,8-10H2,1-4H3/t11-/m0/s1
InChIKeyHFTXRZXAQZAMCT-NSHDSACASA-N
MW342.39 g/mol
LogP2.87
Rot. Bonds1

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

tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419907) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419907
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Nametert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N4O2/c1-11-8-22-13(9-21(11)14(23)24-15(2,3)4)12(7-19-22)20-6-5-16(17,18)10-20/h7,11H,5-6,8-10H2,1-4H3/t11-/m0/s1
InChIKeyHFTXRZXAQZAMCT-NSHDSACASA-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 (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419907) is tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CCC(F)(F)C3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is HFTXRZXAQZAMCT-NSHDSACASA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-11-8-22-13(9-21(11)14(23)24-15(2,3)4)12(7-19-22)20-6-5-16(17,18)10-20/h7,11H,5-6,8-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-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 (6S)-3-(3,3-difluoropyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).