diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate

C18H18F3N3O4 — CID 135257963

IUPACdiethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H18F3N3O4/c1-3-27-16(25)13(17(26)28-4-2)11-22-15-10-14(18(19,20)21)23-24(15)12-8-6-5-7-9-12/h5-11,22H,3-4H2,1-2H3
InChIKeyJMZBDMXFBDGHIZ-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.31
Rot. Bonds7

About diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate

diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate (PubChem CID 135257963) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate
PubChem CID135257963
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Namediethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H18F3N3O4/c1-3-27-16(25)13(17(26)28-4-2)11-22-15-10-14(18(19,20)21)23-24(15)12-8-6-5-7-9-12/h5-11,22H,3-4H2,1-2H3
InChIKeyJMZBDMXFBDGHIZ-UHFFFAOYSA-N
XLogP3.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.31
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-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate (CID 135257963) is diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(F)(F)F)nn1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate?
The InChIKey is JMZBDMXFBDGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-3-27-16(25)13(17(26)28-4-2)11-22-15-10-14(18(19,20)21)23-24(15)12-8-6-5-7-9-12/h5-11,22H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate?
diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate has a molecular weight of 397.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 135257963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).