tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate

C13H22N4O2 — CID 136683249

IUPACtert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate
SMILESCc1nn(C)c2c1N(C(=O)OC(C)(C)C)C[C@H](C)N2
InChIInChI=1S/C13H22N4O2/c1-8-7-17(12(18)19-13(3,4)5)10-9(2)15-16(6)11(10)14-8/h8,14H,7H2,1-6H3/t8-/m0/s1
InChIKeyGRSPABDMEFXEOS-QMMMGPOBSA-N
MW266.34 g/mol
LogP2.28
Rot. Bonds

About tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate

tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate (PubChem CID 136683249) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate
PubChem CID136683249
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate
SMILESCc1nn(C)c2c1N(C(=O)OC(C)(C)C)C[C@H](C)N2
InChIInChI=1S/C13H22N4O2/c1-8-7-17(12(18)19-13(3,4)5)10-9(2)15-16(6)11(10)14-8/h8,14H,7H2,1-6H3/t8-/m0/s1
InChIKeyGRSPABDMEFXEOS-QMMMGPOBSA-N
XLogP2.28
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate (CID 136683249) is tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate is Cc1nn(C)c2c1N(C(=O)OC(C)(C)C)C[C@H](C)N2.
What is the InChIKey of tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate?
The InChIKey is GRSPABDMEFXEOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-8-7-17(12(18)19-13(3,4)5)10-9(2)15-16(6)11(10)14-8/h8,14H,7H2,1-6H3/t8-/m0/s1.
What are the key properties of tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate?
tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-1,3,6-trimethyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyrazine-4-carboxylate is sourced from PubChem (CID 136683249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).