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

C22H20F3N3O2 — CID 129030650

IUPACethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H20F3N3O2/c1-2-30-21(29)18-19(16-8-4-3-5-9-16)26-28-12-11-27(20(18)28)14-15-7-6-10-17(13-15)22(23,24)25/h3-10,13H,2,11-12,14H2,1H3
InChIKeyLLEFVCXLNQMKQS-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.77
Rot. Bonds5

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

ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129030650) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129030650
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H20F3N3O2/c1-2-30-21(29)18-19(16-8-4-3-5-9-16)26-28-12-11-27(20(18)28)14-15-7-6-10-17(13-15)22(23,24)25/h3-10,13H,2,11-12,14H2,1H3
InChIKeyLLEFVCXLNQMKQS-UHFFFAOYSA-N
XLogP4.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129030650) is ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is LLEFVCXLNQMKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-30-21(29)18-19(16-8-4-3-5-9-16)26-28-12-11-27(20(18)28)14-15-7-6-10-17(13-15)22(23,24)25/h3-10,13H,2,11-12,14H2,1H3.
What are the key properties of ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129030650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).