1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone

C16H17F4N3O — CID 162605312

IUPAC1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone
SMILESCC(=O)C1C(CF)=NN2CCN(Cc3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C16H17F4N3O/c1-10(24)14-13(8-17)21-23-6-5-22(15(14)23)9-11-3-2-4-12(7-11)16(18,19)20/h2-4,7,14-15H,5-6,8-9H2,1H3
InChIKeyIVOAKEZALGCDQN-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.69
Rot. Bonds4

About 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone

1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone (PubChem CID 162605312) has the molecular formula C16H17F4N3O and a molecular weight of 343.32 g/mol. Its IUPAC name is 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone
PubChem CID162605312
Molecular FormulaC16H17F4N3O
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone
SMILESCC(=O)C1C(CF)=NN2CCN(Cc3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C16H17F4N3O/c1-10(24)14-13(8-17)21-23-6-5-22(15(14)23)9-11-3-2-4-12(7-11)16(18,19)20/h2-4,7,14-15H,5-6,8-9H2,1H3
InChIKeyIVOAKEZALGCDQN-UHFFFAOYSA-N
XLogP2.69
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
lithium (2R)-4,4-difluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 131733994
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
4-cyclobutyl-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 138739814
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682

Frequently Asked Questions

What is the IUPAC name of 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone?
The IUPAC name of 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone (CID 162605312) is 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone.
What is the SMILES notation for 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone?
The canonical SMILES for 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone is CC(=O)C1C(CF)=NN2CCN(Cc3cccc(C(F)(F)F)c3)C12.
What is the InChIKey of 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone?
The InChIKey is IVOAKEZALGCDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O/c1-10(24)14-13(8-17)21-23-6-5-22(15(14)23)9-11-3-2-4-12(7-11)16(18,19)20/h2-4,7,14-15H,5-6,8-9H2,1H3.
What are the key properties of 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone?
1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone has a molecular weight of 343.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(fluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,7a-tetrahydroimidazo[1,2-b]pyrazol-7-yl]ethanone is sourced from PubChem (CID 162605312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).