1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine

C17H26F2N6O2S — CID 46972416

IUPAC1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1
InChIInChI=1S/C17H26F2N6O2S/c1-5-23-11-15(12(2)20-23)10-22-6-8-24(9-7-22)28(26,27)16-13(3)21-25(14(16)4)17(18)19/h11,17H,5-10H2,1-4H3
InChIKeySTSVRDIIORBVKC-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.93
Rot. Bonds6

About 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine (PubChem CID 46972416) has the molecular formula C17H26F2N6O2S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
PubChem CID46972416
Molecular FormulaC17H26F2N6O2S
Molecular Weight416.50 g/mol
Exact Mass416.18
IUPAC Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1
InChIInChI=1S/C17H26F2N6O2S/c1-5-23-11-15(12(2)20-23)10-22-6-8-24(9-7-22)28(26,27)16-13(3)21-25(14(16)4)17(18)19/h11,17H,5-10H2,1-4H3
InChIKeySTSVRDIIORBVKC-UHFFFAOYSA-N
XLogP1.93
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine (CID 46972416) is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine is CCn1cc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1.
What is the InChIKey of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine?
The InChIKey is STSVRDIIORBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N6O2S/c1-5-23-11-15(12(2)20-23)10-22-6-8-24(9-7-22)28(26,27)16-13(3)21-25(14(16)4)17(18)19/h11,17H,5-10H2,1-4H3.
What are the key properties of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine?
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine has a molecular weight of 416.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 46972416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).