ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate

C13H22N4O4S — CID 3245520

IUPACethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C13H22N4O4S/c1-5-21-13(18)16-6-8-17(9-7-16)22(19,20)12-10(2)14-15(4)11(12)3/h5-9H2,1-4H3
InChIKeyDETBTQUPPDMAKU-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.50
Rot. Bonds3

About ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 3245520) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
PubChem CID3245520
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nameethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C13H22N4O4S/c1-5-21-13(18)16-6-8-17(9-7-16)22(19,20)12-10(2)14-15(4)11(12)3/h5-9H2,1-4H3
InChIKeyDETBTQUPPDMAKU-UHFFFAOYSA-N
XLogP0.50
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate (CID 3245520) is ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is DETBTQUPPDMAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-5-21-13(18)16-6-8-17(9-7-16)22(19,20)12-10(2)14-15(4)11(12)3/h5-9H2,1-4H3.
What are the key properties of ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3245520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).