ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

C17H25N5O4 — CID 17095993

IUPACethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3cn(CC)nc3C)=NO2)CC1
InChIInChI=1S/C17H25N5O4/c1-4-22-11-13(12(3)18-22)14-10-15(26-19-14)16(23)20-6-8-21(9-7-20)17(24)25-5-2/h11,15H,4-10H2,1-3H3
InChIKeyXEDXGJMZKFPZEK-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.01
Rot. Bonds4

About ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 17095993) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID17095993
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nameethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3cn(CC)nc3C)=NO2)CC1
InChIInChI=1S/C17H25N5O4/c1-4-22-11-13(12(3)18-22)14-10-15(26-19-14)16(23)20-6-8-21(9-7-20)17(24)25-5-2/h11,15H,4-10H2,1-3H3
InChIKeyXEDXGJMZKFPZEK-UHFFFAOYSA-N
XLogP1.01
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 17095993) is ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(c3cn(CC)nc3C)=NO2)CC1.
What is the InChIKey of ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is XEDXGJMZKFPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-4-22-11-13(12(3)18-22)14-10-15(26-19-14)16(23)20-6-8-21(9-7-20)17(24)25-5-2/h11,15H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 17095993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).