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

C13H18ClF3N6O2S — CID 120894451

IUPAC2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N6O2S.ClH/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;1H
InChIKeyDSURDMVMBBBFIX-UHFFFAOYSA-N
MW414.84 g/mol
LogP0.94
Rot. Bonds4

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

2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride (PubChem CID 120894451) has the molecular formula C13H18ClF3N6O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride
PubChem CID120894451
Molecular FormulaC13H18ClF3N6O2S
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N6O2S.ClH/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;1H
InChIKeyDSURDMVMBBBFIX-UHFFFAOYSA-N
XLogP0.94
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 50.94
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;hydrochloride?
The IUPAC name of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride (CID 120894451) is 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DSURDMVMBBBFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O2S.ClH/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;1H.
What are the key properties of 2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride?
2-(1-methylimidazol-2-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride has a molecular weight of 414.84 g/mol, XLogP of 0.94, 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;hydrochloride is sourced from PubChem (CID 120894451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).