tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate

C27H27AsF3N5O3 — CID 87711089

IUPACtert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate
SMILESC[As](C)c1nc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H27AsF3N5O3/c1-26(2,3)39-24(38)21-22(33-25(28(4)5)35(21)17-12-8-6-9-13-17)32-23(37)19-16-20(27(29,30)31)36(34-19)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37)
InChIKeyVOHAXWBNUYZULO-UHFFFAOYSA-N
MW601.46 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate

tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate (PubChem CID 87711089) has the molecular formula C27H27AsF3N5O3 and a molecular weight of 601.46 g/mol. Its IUPAC name is tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate
PubChem CID87711089
Molecular FormulaC27H27AsF3N5O3
Molecular Weight601.46 g/mol
Exact Mass601.13
IUPAC Nametert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate
SMILESC[As](C)c1nc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H27AsF3N5O3/c1-26(2,3)39-24(38)21-22(33-25(28(4)5)35(21)17-12-8-6-9-13-17)32-23(37)19-16-20(27(29,30)31)36(34-19)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37)
InChIKeyVOHAXWBNUYZULO-UHFFFAOYSA-N
XLogP5.25
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate (CID 87711089) is tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate is C[As](C)c1nc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate?
The InChIKey is VOHAXWBNUYZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27AsF3N5O3/c1-26(2,3)39-24(38)21-22(33-25(28(4)5)35(21)17-12-8-6-9-13-17)32-23(37)19-16-20(27(29,30)31)36(34-19)18-14-10-7-11-15-18/h6-16H,1-5H3,(H,32,37).
What are the key properties of tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate?
tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate has a molecular weight of 601.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 87711089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).