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

C17H26N4O6 — CID 131749258

IUPACtert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C17H26N4O6/c1-11-9-20-14(10-19(11)16(23)27-17(2,3)4)13(8-18-20)12(15(22)26-5)6-7-21(24)25/h8,11-12H,6-7,9-10H2,1-5H3/t11-,12?/m0/s1
InChIKeyXNWXWDHGOIPXFD-PXYINDEMSA-N
MW382.42 g/mol
LogP1.95
Rot. Bonds5

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

tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 131749258) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID131749258
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C17H26N4O6/c1-11-9-20-14(10-19(11)16(23)27-17(2,3)4)13(8-18-20)12(15(22)26-5)6-7-21(24)25/h8,11-12H,6-7,9-10H2,1-5H3/t11-,12?/m0/s1
InChIKeyXNWXWDHGOIPXFD-PXYINDEMSA-N
XLogP1.95
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate
CID 90446799
(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
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(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 121484483
tert-butyl (6S)-3-(1-methoxycarbonylvinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
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tert-butyl (6S)-3-(3-amino-1-methoxycarbonyl-propyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
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CID 134250441
tert-butyl (6S)-6-methyl-3-(5-methyl-2-oxooxan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
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methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate
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CID 178421859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 131749258) is tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.
What is the InChIKey of tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is XNWXWDHGOIPXFD-PXYINDEMSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-11-9-20-14(10-19(11)16(23)27-17(2,3)4)13(8-18-20)12(15(22)26-5)6-7-21(24)25/h8,11-12H,6-7,9-10H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 131749258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).