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

C16H23F3N4O3 — CID 146616015

IUPACtert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O3/c1-9-7-23-12(8-22(9)14(25)26-15(3,4)5)11(6-20-23)13(24)21-10(2)16(17,18)19/h6,9-10H,7-8H2,1-5H3,(H,21,24)/t9-,10+/m0/s1
InChIKeyMJYBMBLTYZJGQL-VHSXEESVSA-N
MW376.38 g/mol
LogP2.70
Rot. Bonds2

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

tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 146616015) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID146616015
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Nametert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O3/c1-9-7-23-12(8-22(9)14(25)26-15(3,4)5)11(6-20-23)13(24)21-10(2)16(17,18)19/h6,9-10H,7-8H2,1-5H3,(H,21,24)/t9-,10+/m0/s1
InChIKeyMJYBMBLTYZJGQL-VHSXEESVSA-N
XLogP2.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 146616015) is tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MJYBMBLTYZJGQL-VHSXEESVSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-9-7-23-12(8-22(9)14(25)26-15(3,4)5)11(6-20-23)13(24)21-10(2)16(17,18)19/h6,9-10H,7-8H2,1-5H3,(H,21,24)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 146616015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).