2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine

C13H17F3N6O2S — CID 120894452

IUPAC2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N6O2S/c1-20-4-3-18-12(20)11-7-17-2-5-22(11)25(23,24)10-6-19-21(8-10)9-13(14,15)16/h3-4,6,8,11,17H,2,5,7,9H2,1H3
InChIKeyHXPCHWYKBQJZAQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.51
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine

2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine (PubChem CID 120894452) has the molecular formula C13H17F3N6O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine
PubChem CID120894452
Molecular FormulaC13H17F3N6O2S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N6O2S/c1-20-4-3-18-12(20)11-7-17-2-5-22(11)25(23,24)10-6-19-21(8-10)9-13(14,15)16/h3-4,6,8,11,17H,2,5,7,9H2,1H3
InChIKeyHXPCHWYKBQJZAQ-UHFFFAOYSA-N
XLogP0.51
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine (CID 120894452) is 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine is Cn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine?
The InChIKey is HXPCHWYKBQJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O2S/c1-20-4-3-18-12(20)11-7-17-2-5-22(11)25(23,24)10-6-19-21(8-10)9-13(14,15)16/h3-4,6,8,11,17H,2,5,7,9H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine?
2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine has a molecular weight of 378.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine is sourced from PubChem (CID 120894452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).