2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C13H19F3N4O — CID 70851830

IUPAC2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C13H19F3N4O/c1-9-10(2)20(17-12(9)13(14,15)16)8-11(21)19-6-4-18(3)5-7-19/h4-8H2,1-3H3
InChIKeyQXGZGBYMQPRRFS-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.29
Rot. Bonds2

About 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 70851830) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID70851830
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C13H19F3N4O/c1-9-10(2)20(17-12(9)13(14,15)16)8-11(21)19-6-4-18(3)5-7-19/h4-8H2,1-3H3
InChIKeyQXGZGBYMQPRRFS-UHFFFAOYSA-N
XLogP1.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 70851830) is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1c(C(F)(F)F)nn(CC(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QXGZGBYMQPRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9-10(2)20(17-12(9)13(14,15)16)8-11(21)19-6-4-18(3)5-7-19/h4-8H2,1-3H3.
What are the key properties of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 304.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 70851830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).