diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

C16H25N3O5 — CID 122442582

IUPACdiethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1CCCOC)C(=O)OCC
InChIInChI=1S/C16H25N3O5/c1-5-23-15(20)13(16(21)24-6-2)11-17-14-10-12(3)18-19(14)8-7-9-22-4/h10-11,17H,5-9H2,1-4H3
InChIKeyLFYZCFWZOXEHNZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.65
Rot. Bonds10

About diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 122442582) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID122442582
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Namediethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1CCCOC)C(=O)OCC
InChIInChI=1S/C16H25N3O5/c1-5-23-15(20)13(16(21)24-6-2)11-17-14-10-12(3)18-19(14)8-7-9-22-4/h10-11,17H,5-9H2,1-4H3
InChIKeyLFYZCFWZOXEHNZ-UHFFFAOYSA-N
XLogP1.65
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (CID 122442582) is diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1CCCOC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is LFYZCFWZOXEHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-5-23-15(20)13(16(21)24-6-2)11-17-14-10-12(3)18-19(14)8-7-9-22-4/h10-11,17H,5-9H2,1-4H3.
What are the key properties of diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 339.39 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 122442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).