ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate

C17H28N6O3 — CID 141159859

IUPACethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)CN2CCN(C3CCCCN3)CC2)n[nH]1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)13-11-14(21-20-13)19-16(24)12-22-7-9-23(10-8-22)15-5-3-4-6-18-15/h11,15,18H,2-10,12H2,1H3,(H2,19,20,21,24)
InChIKeyHIKKHZXMYKOXNG-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.24
Rot. Bonds6

About ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate

ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 141159859) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID141159859
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Nameethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)CN2CCN(C3CCCCN3)CC2)n[nH]1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)13-11-14(21-20-13)19-16(24)12-22-7-9-23(10-8-22)15-5-3-4-6-18-15/h11,15,18H,2-10,12H2,1H3,(H2,19,20,21,24)
InChIKeyHIKKHZXMYKOXNG-UHFFFAOYSA-N
XLogP0.24
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate (CID 141159859) is ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)CN2CCN(C3CCCCN3)CC2)n[nH]1.
What is the InChIKey of ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is HIKKHZXMYKOXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-2-26-17(25)13-11-14(21-20-13)19-16(24)12-22-7-9-23(10-8-22)15-5-3-4-6-18-15/h11,15,18H,2-10,12H2,1H3,(H2,19,20,21,24).
What are the key properties of ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-piperidin-2-ylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 141159859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).