[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate

C26H28Cl2F3N5O11S — CID 74012245

IUPAC[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(ON=C(N)c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H28Cl2F3N5O11S/c1-9(37)42-8-16-19(43-10(2)38)20(44-11(3)39)21(45-12(4)40)25(46-16)47-35-23(32)17-22(48(5)41)24(33)36(34-17)18-14(27)6-13(7-15(18)28)26(29,30)31/h6-7,16,19-21,25H,8,33H2,1-5H3,(H2,32,35)
InChIKeyHCBMILOEIFFVBZ-UHFFFAOYSA-N
MW746.50 g/mol
LogP2.24
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate (PubChem CID 74012245) has the molecular formula C26H28Cl2F3N5O11S and a molecular weight of 746.50 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate
PubChem CID74012245
Molecular FormulaC26H28Cl2F3N5O11S
Molecular Weight746.50 g/mol
Exact Mass745.08
IUPAC Name[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(ON=C(N)c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H28Cl2F3N5O11S/c1-9(37)42-8-16-19(43-10(2)38)20(44-11(3)39)21(45-12(4)40)25(46-16)47-35-23(32)17-22(48(5)41)24(33)36(34-17)18-14(27)6-13(7-15(18)28)26(29,30)31/h6-7,16,19-21,25H,8,33H2,1-5H3,(H2,32,35)
InChIKeyHCBMILOEIFFVBZ-UHFFFAOYSA-N
XLogP2.24
TPSA222.95 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
CID 154042357
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
CID 70031415
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide
CID 153275835
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
CID 10298328
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
1-[5-amino-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
CID 10961506
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate (CID 74012245) is [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(ON=C(N)c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate?
The InChIKey is HCBMILOEIFFVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F3N5O11S/c1-9(37)42-8-16-19(43-10(2)38)20(44-11(3)39)21(45-12(4)40)25(46-16)47-35-23(32)17-22(48(5)41)24(33)36(34-17)18-14(27)6-13(7-15(18)28)26(29,30)31/h6-7,16,19-21,25H,8,33H2,1-5H3,(H2,32,35).
What are the key properties of [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 746.50 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).