[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate

C16H18N6O6 — CID 55646655

IUPAC[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccn[nH]2)CC1)c1ccn[nH]1
InChIInChI=1S/C16H18N6O6/c23-13(9-27-15(25)11-1-3-17-19-11)21-5-7-22(8-6-21)14(24)10-28-16(26)12-2-4-18-20-12/h1-4H,5-10H2,(H,17,19)(H,18,20)
InChIKeyOEAMRUXGMMVVFZ-UHFFFAOYSA-N
MW390.36 g/mol
LogP-1.18
Rot. Bonds6

About [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate

[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate (PubChem CID 55646655) has the molecular formula C16H18N6O6 and a molecular weight of 390.36 g/mol. Its IUPAC name is [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate
PubChem CID55646655
Molecular FormulaC16H18N6O6
Molecular Weight390.36 g/mol
Exact Mass390.13
IUPAC Name[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccn[nH]2)CC1)c1ccn[nH]1
InChIInChI=1S/C16H18N6O6/c23-13(9-27-15(25)11-1-3-17-19-11)21-5-7-22(8-6-21)14(24)10-28-16(26)12-2-4-18-20-12/h1-4H,5-10H2,(H,17,19)(H,18,20)
InChIKeyOEAMRUXGMMVVFZ-UHFFFAOYSA-N
XLogP-1.18
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate (CID 55646655) is [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate is O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccn[nH]2)CC1)c1ccn[nH]1.
What is the InChIKey of [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is OEAMRUXGMMVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O6/c23-13(9-27-15(25)11-1-3-17-19-11)21-5-7-22(8-6-21)14(24)10-28-16(26)12-2-4-18-20-12/h1-4H,5-10H2,(H,17,19)(H,18,20).
What are the key properties of [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate?
[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 390.36 g/mol, XLogP of -1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).