3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole

C16H22F3N5 — CID 95354838

IUPAC3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESCc1cc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1
InChIInChI=1S/C16H22F3N5/c1-12-8-13(2)24(21-12)9-14-4-3-6-22(14)10-15-20-5-7-23(15)11-16(17,18)19/h5,7-8,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyBETRCOYSEAINDE-AWEZNQCLSA-N
MW341.38 g/mol
LogP2.92
Rot. Bonds5

About 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole

3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 95354838) has the molecular formula C16H22F3N5 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole
PubChem CID95354838
Molecular FormulaC16H22F3N5
Molecular Weight341.38 g/mol
Exact Mass341.18
IUPAC Name3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESCc1cc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1
InChIInChI=1S/C16H22F3N5/c1-12-8-13(2)24(21-12)9-14-4-3-6-22(14)10-15-20-5-7-23(15)11-16(17,18)19/h5,7-8,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyBETRCOYSEAINDE-AWEZNQCLSA-N
XLogP2.92
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole (CID 95354838) is 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole is Cc1cc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is BETRCOYSEAINDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F3N5/c1-12-8-13(2)24(21-12)9-14-4-3-6-22(14)10-15-20-5-7-23(15)11-16(17,18)19/h5,7-8,14H,3-4,6,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole?
3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 341.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 95354838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).