1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone

C12H17F3N4O — CID 86625260

IUPAC1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN(Cc2ccn[nH]2)C[C@H](C)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-8-5-18(7-10-3-4-16-17-10)6-9(2)19(8)11(20)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyPOBWZJKNAHUYSH-DTORHVGOSA-N
MW290.29 g/mol
LogP1.39
Rot. Bonds2

About 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 86625260) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID86625260
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN(Cc2ccn[nH]2)C[C@H](C)N1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-8-5-18(7-10-3-4-16-17-10)6-9(2)19(8)11(20)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyPOBWZJKNAHUYSH-DTORHVGOSA-N
XLogP1.39
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 86625260) is 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone is C[C@@H]1CN(Cc2ccn[nH]2)C[C@H](C)N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is POBWZJKNAHUYSH-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-8-5-18(7-10-3-4-16-17-10)6-9(2)19(8)11(20)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+.
What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 290.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86625260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).