diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

C18H20FN3O4 — CID 135257989

IUPACdiethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C18H20FN3O4/c1-4-25-17(23)15(18(24)26-5-2)11-20-16-10-12(3)21-22(16)14-8-6-13(19)7-9-14/h6-11,20H,4-5H2,1-3H3
InChIKeyWSERSXJEROECJV-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.74
Rot. Bonds7

About diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 135257989) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID135257989
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Namediethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C18H20FN3O4/c1-4-25-17(23)15(18(24)26-5-2)11-20-16-10-12(3)21-22(16)14-8-6-13(19)7-9-14/h6-11,20H,4-5H2,1-3H3
InChIKeyWSERSXJEROECJV-UHFFFAOYSA-N
XLogP2.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.74
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-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (CID 135257989) is diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1-c1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is WSERSXJEROECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-4-25-17(23)15(18(24)26-5-2)11-20-16-10-12(3)21-22(16)14-8-6-13(19)7-9-14/h6-11,20H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 361.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 135257989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).