tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C12H18BrN3O2 — CID 170568083

IUPACtert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2nc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-8-6-16-9(5-10(13)14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyZQHLVQQSWXZTGL-QMMMGPOBSA-N
MW316.20 g/mol
LogP2.78
Rot. Bonds

About tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170568083) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170568083
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nametert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2nc(Br)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-8-6-16-9(5-10(13)14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyZQHLVQQSWXZTGL-QMMMGPOBSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071
tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568015
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
CID 176827691
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131749255
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl 6-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145121306
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169136436
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170568083) is tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2nc(Br)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is ZQHLVQQSWXZTGL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-6-16-9(5-10(13)14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170568083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).