diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate

C17H25N3O5 — CID 122442587

IUPACdiethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCOCC1)C(=O)OCC
InChIInChI=1S/C17H25N3O5/c1-4-24-16(21)14(17(22)25-5-2)11-18-15-10-12(3)19-20(15)13-6-8-23-9-7-13/h10-11,13,18H,4-9H2,1-3H3
InChIKeyWAARUBJBXHLEKX-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.97
Rot. Bonds7

About diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 122442587) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID122442587
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namediethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCOCC1)C(=O)OCC
InChIInChI=1S/C17H25N3O5/c1-4-24-16(21)14(17(22)25-5-2)11-18-15-10-12(3)19-20(15)13-6-8-23-9-7-13/h10-11,13,18H,4-9H2,1-3H3
InChIKeyWAARUBJBXHLEKX-UHFFFAOYSA-N
XLogP1.97
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate (CID 122442587) is diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1C1CCOCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is WAARUBJBXHLEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-24-16(21)14(17(22)25-5-2)11-18-15-10-12(3)19-20(15)13-6-8-23-9-7-13/h10-11,13,18H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 122442587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).