ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

C21H25F3IN3O3 — CID 129047443

IUPACethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCCCOC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)c2c(C(=O)OCC)c(I)nn21
InChIInChI=1S/C21H25F3IN3O3/c1-3-5-9-30-13-16-12-27(11-14-7-6-8-15(10-14)21(22,23)24)19-17(20(29)31-4-2)18(25)26-28(16)19/h6-8,10,16H,3-5,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyCOHWBNZOKUOWBK-INIZCTEOSA-N
MW551.35 g/mol
LogP5.06
Rot. Bonds9

About ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129047443) has the molecular formula C21H25F3IN3O3 and a molecular weight of 551.35 g/mol. Its IUPAC name is ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129047443
Molecular FormulaC21H25F3IN3O3
Molecular Weight551.35 g/mol
Exact Mass551.09
IUPAC Nameethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCCCOC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)c2c(C(=O)OCC)c(I)nn21
InChIInChI=1S/C21H25F3IN3O3/c1-3-5-9-30-13-16-12-27(11-14-7-6-8-15(10-14)21(22,23)24)19-17(20(29)31-4-2)18(25)26-28(16)19/h6-8,10,16H,3-5,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyCOHWBNZOKUOWBK-INIZCTEOSA-N
XLogP5.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 129047444
ethyl 6-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 129030879
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 135361041
6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
CID 160837474
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 56500209
5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride
CID 88845100
(3S)-N-(2-methoxyethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25453547
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129047443) is ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is CCCCOC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)c2c(C(=O)OCC)c(I)nn21.
What is the InChIKey of ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is COHWBNZOKUOWBK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F3IN3O3/c1-3-5-9-30-13-16-12-27(11-14-7-6-8-15(10-14)21(22,23)24)19-17(20(29)31-4-2)18(25)26-28(16)19/h6-8,10,16H,3-5,9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 551.35 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(butoxymethyl)-6-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129047443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).