diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate

C20H31N3O4 — CID 155030001

IUPACdiethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate
SMILESCCOC(=O)C/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H31N3O4/c1-6-26-18(24)12-11-15(19(25)27-7-2)21-17-13-16(14-9-8-10-14)22-23(17)20(3,4)5/h11,13-14,21H,6-10,12H2,1-5H3/b15-11+
InChIKeyLPOFEMLDXQJAHL-RVDMUPIBSA-N
MW377.49 g/mol
LogP3.72
Rot. Bonds8

About diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate

diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate (PubChem CID 155030001) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate
PubChem CID155030001
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namediethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate
SMILESCCOC(=O)C/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H31N3O4/c1-6-26-18(24)12-11-15(19(25)27-7-2)21-17-13-16(14-9-8-10-14)22-23(17)20(3,4)5/h11,13-14,21H,6-10,12H2,1-5H3/b15-11+
InChIKeyLPOFEMLDXQJAHL-RVDMUPIBSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate?
The IUPAC name of diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate (CID 155030001) is diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate is CCOC(=O)C/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate?
The InChIKey is LPOFEMLDXQJAHL-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-6-26-18(24)12-11-15(19(25)27-7-2)21-17-13-16(14-9-8-10-14)22-23(17)20(3,4)5/h11,13-14,21H,6-10,12H2,1-5H3/b15-11+.
What are the key properties of diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate?
diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate has a molecular weight of 377.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate is sourced from PubChem (CID 155030001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).