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

C16H24F2N6O4S2 — CID 17022436

IUPAC1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1
InChIInChI=1S/C16H24F2N6O4S2/c1-5-21-10-14(11(2)19-21)29(25,26)22-6-8-23(9-7-22)30(27,28)15-12(3)20-24(13(15)4)16(17)18/h10,16H,5-9H2,1-4H3
InChIKeyQESHLZDNPVDMAO-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.12
Rot. Bonds6

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

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 17022436) has the molecular formula C16H24F2N6O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
PubChem CID17022436
Molecular FormulaC16H24F2N6O4S2
Molecular Weight466.54 g/mol
Exact Mass466.13
IUPAC Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(C)n1
InChIInChI=1S/C16H24F2N6O4S2/c1-5-21-10-14(11(2)19-21)29(25,26)22-6-8-23(9-7-22)30(27,28)15-12(3)20-24(13(15)4)16(17)18/h10,16H,5-9H2,1-4H3
InChIKeyQESHLZDNPVDMAO-UHFFFAOYSA-N
XLogP1.12
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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)sulfonylpiperazine?
The IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine (CID 17022436) is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine is CCn1cc(S(=O)(=O)N2CCN(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)sulfonylpiperazine?
The InChIKey is QESHLZDNPVDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N6O4S2/c1-5-21-10-14(11(2)19-21)29(25,26)22-6-8-23(9-7-22)30(27,28)15-12(3)20-24(13(15)4)16(17)18/h10,16H,5-9H2,1-4H3.
What are the key properties of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine?
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 466.54 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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)sulfonylpiperazine is sourced from PubChem (CID 17022436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).