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

C16H14F3N3O2 — CID 129030667

IUPAC6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
SMILESC=Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H14F3N3O2/c1-2-12-13(15(23)24)14-21(6-7-22(14)20-12)9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8H,1,6-7,9H2,(H,23,24)
InChIKeyDKDVFSOWKQGURK-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.26
Rot. Bonds4

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

6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid (PubChem CID 129030667) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid.

Molecular Properties

Compound Name6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
PubChem CID129030667
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid
SMILESC=Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H14F3N3O2/c1-2-12-13(15(23)24)14-21(6-7-22(14)20-12)9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8H,1,6-7,9H2,(H,23,24)
InChIKeyDKDVFSOWKQGURK-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The IUPAC name of 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid (CID 129030667) is 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid.
What is the SMILES notation for 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The canonical SMILES for 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid is C=Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
The InChIKey is DKDVFSOWKQGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-2-12-13(15(23)24)14-21(6-7-22(14)20-12)9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8H,1,6-7,9H2,(H,23,24).
What are the key properties of 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid?
6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid is sourced from PubChem (CID 129030667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).