(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C12H21N3O4 — CID 10707241

IUPAC(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESCO[C@]1(C)n2c(=O)n(C)c(=O)n2[C@@](C)(OC)C1(C)C
InChIInChI=1S/C12H21N3O4/c1-10(2)11(3,18-6)14-8(16)13(5)9(17)15(14)12(10,4)19-7/h1-7H3/t11-,12-/m0/s1
InChIKeyWYDGMPYCKDRIFM-RYUDHWBXSA-N
MW271.32 g/mol
LogP0.03
Rot. Bonds2

About (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione

(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 10707241) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID10707241
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESCO[C@]1(C)n2c(=O)n(C)c(=O)n2[C@@](C)(OC)C1(C)C
InChIInChI=1S/C12H21N3O4/c1-10(2)11(3,18-6)14-8(16)13(5)9(17)15(14)12(10,4)19-7/h1-7H3/t11-,12-/m0/s1
InChIKeyWYDGMPYCKDRIFM-RYUDHWBXSA-N
XLogP0.03
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-2-methylcyclopropan-1-one
CID 57185083
2-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 20591271
3-methoxy-3,4,4-trimethyloxetan-2-one
CID 12611183
methane;bis(1,2,2,3,3,4,4,5,5-nonamethylpyrrolidine)
CID 159896810
3-(3-methoxy-3-methylazetidin-1-yl)cyclopent-2-en-1-one
CID 127006881
1,2,2,3,3,4,4,5,5,6,6,7,7-tridecamethylazepane
CID 58319374
(3S)-3-methoxy-2,2,3-trimethylcyclobutan-1-one
CID 96581858
6-methyl-1-oxa-6-azaspiro[2.5]octan-2-one
CID 21055565
2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium
CID 58775864
(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
CID 124525421
methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
CID 169194958
(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 10683401

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 10707241) is (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione is CO[C@]1(C)n2c(=O)n(C)c(=O)n2[C@@](C)(OC)C1(C)C.
What is the InChIKey of (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is WYDGMPYCKDRIFM-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-10(2)11(3,18-6)14-8(16)13(5)9(17)15(14)12(10,4)19-7/h1-7H3/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
(5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5,7-dimethoxy-2,5,6,6,7-pentamethylpyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 10707241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).