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

C25H23F6N3O3 — CID 129047444

IUPACethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1
InChIInChI=1S/C25H23F6N3O3/c1-2-37-23(35)20-21(25(29,30)31)32-34-19(15-36-14-16-7-4-3-5-8-16)13-33(22(20)34)12-17-9-6-10-18(11-17)24(26,27)28/h3-11,19H,2,12-15H2,1H3
InChIKeyNSOMKOFWEGQRJA-UHFFFAOYSA-N
MW527.47 g/mol
LogP5.88
Rot. Bonds8

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

ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 129047444) has the molecular formula C25H23F6N3O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID129047444
Molecular FormulaC25H23F6N3O3
Molecular Weight527.47 g/mol
Exact Mass527.16
IUPAC Nameethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1
InChIInChI=1S/C25H23F6N3O3/c1-2-37-23(35)20-21(25(29,30)31)32-34-19(15-36-14-16-7-4-3-5-8-16)13-33(22(20)34)12-17-9-6-10-18(11-17)24(26,27)28/h3-11,19H,2,12-15H2,1H3
InChIKeyNSOMKOFWEGQRJA-UHFFFAOYSA-N
XLogP5.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 129047444) is ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1.
What is the InChIKey of ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is NSOMKOFWEGQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O3/c1-2-37-23(35)20-21(25(29,30)31)32-34-19(15-36-14-16-7-4-3-5-8-16)13-33(22(20)34)12-17-9-6-10-18(11-17)24(26,27)28/h3-11,19H,2,12-15H2,1H3.
What are the key properties of ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 527.47 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 129047444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).