ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

C22H36N6O5S — CID 90508179

IUPACethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)CC1
InChIInChI=1S/C22H36N6O5S/c1-4-33-22(30)27-12-10-25(11-13-27)20(29)15-24-6-8-26(9-7-24)21-17(2)23-28(18(21)3)19-5-14-34(31,32)16-19/h19H,4-16H2,1-3H3
InChIKeySLGLMAWJMDPFBJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP0.28
Rot. Bonds5

About ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 90508179) has the molecular formula C22H36N6O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID90508179
Molecular FormulaC22H36N6O5S
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Nameethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)CC1
InChIInChI=1S/C22H36N6O5S/c1-4-33-22(30)27-12-10-25(11-13-27)20(29)15-24-6-8-26(9-7-24)21-17(2)23-28(18(21)3)19-5-14-34(31,32)16-19/h19H,4-16H2,1-3H3
InChIKeySLGLMAWJMDPFBJ-UHFFFAOYSA-N
XLogP0.28
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 90508179) is ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is SLGLMAWJMDPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5S/c1-4-33-22(30)27-12-10-25(11-13-27)20(29)15-24-6-8-26(9-7-24)21-17(2)23-28(18(21)3)19-5-14-34(31,32)16-19/h19H,4-16H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 90508179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).