diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate

C20H29N3O4 — CID 129033552

IUPACdiethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate
SMILESCCOC(=O)C=C=C(Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H29N3O4/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/h12-14,21H,6-10H2,1-5H3
InChIKeyHOPHSBXEMLMACX-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.48
Rot. Bonds7

About diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate

diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate (PubChem CID 129033552) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate.

Molecular Properties

Compound Namediethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate
PubChem CID129033552
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namediethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate
SMILESCCOC(=O)C=C=C(Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H29N3O4/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/h12-14,21H,6-10H2,1-5H3
InChIKeyHOPHSBXEMLMACX-UHFFFAOYSA-N
XLogP3.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.48
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]penta-2,3-dienedioate?
The IUPAC name of diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate (CID 129033552) is diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate.
What is the SMILES notation for diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate?
The canonical SMILES for diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate is CCOC(=O)C=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]penta-2,3-dienedioate?
The InChIKey is HOPHSBXEMLMACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/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/h12-14,21H,6-10H2,1-5H3.
What are the key properties of diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate?
diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate has a molecular weight of 375.47 g/mol, XLogP of 3.48, 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]penta-2,3-dienedioate is sourced from PubChem (CID 129033552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).