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

C23H19F6N3O3 — CID 129030652

IUPAC3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)16-8-4-7-15(9-16)10-31-11-17(13-35-12-14-5-2-1-3-6-14)32-20(31)18(21(33)34)19(30-32)23(27,28)29/h1-9,17H,10-13H2,(H,33,34)
InChIKeyVVYLHLCNOLLNAQ-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.40
Rot. Bonds7

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

3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid (PubChem CID 129030652) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
PubChem CID129030652
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)16-8-4-7-15(9-16)10-31-11-17(13-35-12-14-5-2-1-3-6-14)32-20(31)18(21(33)34)19(30-32)23(27,28)29/h1-9,17H,10-13H2,(H,33,34)
InChIKeyVVYLHLCNOLLNAQ-UHFFFAOYSA-N
XLogP5.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The IUPAC name of 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid (CID 129030652) is 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The InChIKey is VVYLHLCNOLLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c24-22(25,26)16-8-4-7-15(9-16)10-31-11-17(13-35-12-14-5-2-1-3-6-14)32-20(31)18(21(33)34)19(30-32)23(27,28)29/h1-9,17H,10-13H2,(H,33,34).
What are the key properties of 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid has a molecular weight of 499.41 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid is sourced from PubChem (CID 129030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).