1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C12H17F3N4O — CID 19333759

IUPAC1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O/c1-9-10(7-17(2)16-9)8-18-3-5-19(6-4-18)11(20)12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyASBCEJGFAUEFRQ-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.94
Rot. Bonds2

About 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 19333759) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID19333759
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O/c1-9-10(7-17(2)16-9)8-18-3-5-19(6-4-18)11(20)12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyASBCEJGFAUEFRQ-UHFFFAOYSA-N
XLogP0.94
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 19333759) is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is Cc1nn(C)cc1CN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ASBCEJGFAUEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-9-10(7-17(2)16-9)8-18-3-5-19(6-4-18)11(20)12(13,14)15/h7H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 290.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19333759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).