3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate

C15H23N3O6 — CID 135063832

IUPAC3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)CNc1cc(C(=O)OC(C)(C)C)nn1C(=O)OCC
InChIInChI=1S/C15H23N3O6/c1-6-22-12(19)9-16-11-8-10(13(20)24-15(3,4)5)17-18(11)14(21)23-7-2/h8,16H,6-7,9H2,1-5H3
InChIKeyPYABZINFIORQPZ-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.82
Rot. Bonds6

About 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate (PubChem CID 135063832) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate
PubChem CID135063832
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)CNc1cc(C(=O)OC(C)(C)C)nn1C(=O)OCC
InChIInChI=1S/C15H23N3O6/c1-6-22-12(19)9-16-11-8-10(13(20)24-15(3,4)5)17-18(11)14(21)23-7-2/h8,16H,6-7,9H2,1-5H3
InChIKeyPYABZINFIORQPZ-UHFFFAOYSA-N
XLogP1.82
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate (CID 135063832) is 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate is CCOC(=O)CNc1cc(C(=O)OC(C)(C)C)nn1C(=O)OCC.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate?
The InChIKey is PYABZINFIORQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-6-22-12(19)9-16-11-8-10(13(20)24-15(3,4)5)17-18(11)14(21)23-7-2/h8,16H,6-7,9H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate is sourced from PubChem (CID 135063832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).