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

C18H18F3N3O2 — CID 129030718

IUPACethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESC=Cc1nn2c(c1C(=O)OCC)N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H18F3N3O2/c1-3-14-15(17(25)26-4-2)16-23(8-9-24(16)22-14)11-12-6-5-7-13(10-12)18(19,20)21/h3,5-7,10H,1,4,8-9,11H2,2H3
InChIKeyYQYXCHQNSMNZOW-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.74
Rot. Bonds5

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

ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129030718) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129030718
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Nameethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESC=Cc1nn2c(c1C(=O)OCC)N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H18F3N3O2/c1-3-14-15(17(25)26-4-2)16-23(8-9-24(16)22-14)11-12-6-5-7-13(10-12)18(19,20)21/h3,5-7,10H,1,4,8-9,11H2,2H3
InChIKeyYQYXCHQNSMNZOW-UHFFFAOYSA-N
XLogP3.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129030718) is ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is C=Cc1nn2c(c1C(=O)OCC)N(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is YQYXCHQNSMNZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-3-14-15(17(25)26-4-2)16-23(8-9-24(16)22-14)11-12-6-5-7-13(10-12)18(19,20)21/h3,5-7,10H,1,4,8-9,11H2,2H3.
What are the key properties of ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129030718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).