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

C19H29N3O4 — CID 140814382

IUPACdiethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)C=C(Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29N3O4/c1-6-25-17(23)12-15(18(24)26-7-2)20-16-11-14(13-9-8-10-13)21-22(16)19(3,4)5/h11-13,20H,6-10H2,1-5H3
InChIKeyHFKOVCDSJAQGOE-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.33
Rot. Bonds7

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

diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate (PubChem CID 140814382) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
PubChem CID140814382
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namediethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)C=C(Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29N3O4/c1-6-25-17(23)12-15(18(24)26-7-2)20-16-11-14(13-9-8-10-13)21-22(16)19(3,4)5/h11-13,20H,6-10H2,1-5H3
InChIKeyHFKOVCDSJAQGOE-UHFFFAOYSA-N
XLogP3.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.33
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 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The IUPAC name of diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate (CID 140814382) is diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate is CCOC(=O)C=C(Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
The InChIKey is HFKOVCDSJAQGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-6-25-17(23)12-15(18(24)26-7-2)20-16-11-14(13-9-8-10-13)21-22(16)19(3,4)5/h11-13,20H,6-10H2,1-5H3.
What are the key properties of diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate?
diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate has a molecular weight of 363.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 140814382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).