ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate

C20H32N4O4 — CID 129024125

IUPACethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N4O4/c1-6-27-17(25)11-12-21-18(19(26)28-7-2)22-16-13-15(14-9-8-10-14)23-24(16)20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22)
InChIKeyWSVIXQNETDEBTP-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.23
Rot. Bonds7

About ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate

ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate (PubChem CID 129024125) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate
PubChem CID129024125
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N4O4/c1-6-27-17(25)11-12-21-18(19(26)28-7-2)22-16-13-15(14-9-8-10-14)23-24(16)20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22)
InChIKeyWSVIXQNETDEBTP-UHFFFAOYSA-N
XLogP3.23
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate?
The IUPAC name of ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate (CID 129024125) is ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate?
The canonical SMILES for ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate is CCOC(=O)CC/N=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate?
The InChIKey is WSVIXQNETDEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-6-27-17(25)11-12-21-18(19(26)28-7-2)22-16-13-15(14-9-8-10-14)23-24(16)20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22).
What are the key properties of ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate?
ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate has a molecular weight of 392.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate is sourced from PubChem (CID 129024125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).