1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine

C13H18F2N6O2S — CID 120894756

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)F)c1
InChIInChI=1S/C13H18F2N6O2S/c1-19-4-3-17-13(19)11-7-16-2-5-21(11)24(22,23)10-6-18-20(8-10)9-12(14)15/h3-4,6,8,11-12,16H,2,5,7,9H2,1H3
InChIKeyAOVVPSOIYHEPSX-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.22
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine (PubChem CID 120894756) has the molecular formula C13H18F2N6O2S and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine
PubChem CID120894756
Molecular FormulaC13H18F2N6O2S
Molecular Weight360.39 g/mol
Exact Mass360.12
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)F)c1
InChIInChI=1S/C13H18F2N6O2S/c1-19-4-3-17-13(19)11-7-16-2-5-21(11)24(22,23)10-6-18-20(8-10)9-12(14)15/h3-4,6,8,11-12,16H,2,5,7,9H2,1H3
InChIKeyAOVVPSOIYHEPSX-UHFFFAOYSA-N
XLogP0.22
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine (CID 120894756) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine is Cn1ccnc1C1CNCCN1S(=O)(=O)c1cnn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The InChIKey is AOVVPSOIYHEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O2S/c1-19-4-3-17-13(19)11-7-16-2-5-21(11)24(22,23)10-6-18-20(8-10)9-12(14)15/h3-4,6,8,11-12,16H,2,5,7,9H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine has a molecular weight of 360.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine is sourced from PubChem (CID 120894756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).