diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate

C16H25N3O6 — CID 67968131

IUPACdiethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H25N3O6/c1-6-23-13(20)11-10-12(14(21)24-7-2)19(18-11)9-8-17-15(22)25-16(3,4)5/h10H,6-9H2,1-5H3,(H,17,22)
InChIKeyANRRSJGGVCFYRP-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.76
Rot. Bonds7

About diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate

diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate (PubChem CID 67968131) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
PubChem CID67968131
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Namediethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H25N3O6/c1-6-23-13(20)11-10-12(14(21)24-7-2)19(18-11)9-8-17-15(22)25-16(3,4)5/h10H,6-9H2,1-5H3,(H,17,22)
InChIKeyANRRSJGGVCFYRP-UHFFFAOYSA-N
XLogP1.76
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616215
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
CID 15759448
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
CID 157310540
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 177001930

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate (CID 67968131) is diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate?
The InChIKey is ANRRSJGGVCFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-6-23-13(20)11-10-12(14(21)24-7-2)19(18-11)9-8-17-15(22)25-16(3,4)5/h10H,6-9H2,1-5H3,(H,17,22).
What are the key properties of diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate?
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 67968131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).