[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate

C18H24N4O8 — CID 23253541

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(C=O)c2N=CN(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N4O8/c1-10(24)27-8-14-15(28-11(2)25)16(29-12(3)26)18(30-14)22-17(19-9-21(4)5)13(7-23)6-20-22/h6-7,9,14-16,18H,8H2,1-5H3/t14-,15-,16-,18-/m1/s1
InChIKeyBHSVFRHRKNPXSG-YFHUEUNASA-N
MW424.41 g/mol
LogP0.24
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 23253541) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
PubChem CID23253541
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(C=O)c2N=CN(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N4O8/c1-10(24)27-8-14-15(28-11(2)25)16(29-12(3)26)18(30-14)22-17(19-9-21(4)5)13(7-23)6-20-22/h6-7,9,14-16,18H,8H2,1-5H3/t14-,15-,16-,18-/m1/s1
InChIKeyBHSVFRHRKNPXSG-YFHUEUNASA-N
XLogP0.24
TPSA138.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
CID 14604646
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 98688240
[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 54278308
[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
CID 3996672
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
CID 124898576
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate (CID 23253541) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc(C=O)c2N=CN(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is BHSVFRHRKNPXSG-YFHUEUNASA-N. The full InChI is InChI=1S/C18H24N4O8/c1-10(24)27-8-14-15(28-11(2)25)16(29-12(3)26)18(30-14)22-17(19-9-21(4)5)13(7-23)6-20-22/h6-7,9,14-16,18H,8H2,1-5H3/t14-,15-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 424.41 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 23253541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).