diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

C16H25N3O4 — CID 2818987

IUPACdiethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)nn1C)C(=O)OCC
InChIInChI=1S/C16H25N3O4/c1-7-22-14(20)11(15(21)23-8-2)10-17-13-9-12(16(3,4)5)18-19(13)6/h9-10,17H,7-8H2,1-6H3
InChIKeyJEELBZFFHFCABM-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.14
Rot. Bonds6

About diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (PubChem CID 2818987) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
PubChem CID2818987
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Namediethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)nn1C)C(=O)OCC
InChIInChI=1S/C16H25N3O4/c1-7-22-14(20)11(15(21)23-8-2)10-17-13-9-12(16(3,4)5)18-19(13)6/h9-10,17H,7-8H2,1-6H3
InChIKeyJEELBZFFHFCABM-UHFFFAOYSA-N
XLogP2.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate (CID 2818987) is diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(C)(C)C)nn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
The InChIKey is JEELBZFFHFCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-7-22-14(20)11(15(21)23-8-2)10-17-13-9-12(16(3,4)5)18-19(13)6/h9-10,17H,7-8H2,1-6H3.
What are the key properties of diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate has a molecular weight of 323.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-tert-butyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2818987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).