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

C19H20F3N3O4 — CID 135258008

IUPACdiethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C19H20F3N3O4/c1-4-28-17(26)15(18(27)29-5-2)11-23-16-10-12(3)24-25(16)14-8-6-13(7-9-14)19(20,21)22/h6-11,23H,4-5H2,1-3H3
InChIKeyQTEBJAZORGYQTA-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.62
Rot. Bonds7

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

diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 135258008) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID135258008
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namediethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C19H20F3N3O4/c1-4-28-17(26)15(18(27)29-5-2)11-23-16-10-12(3)24-25(16)14-8-6-13(7-9-14)19(20,21)22/h6-11,23H,4-5H2,1-3H3
InChIKeyQTEBJAZORGYQTA-UHFFFAOYSA-N
XLogP3.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.62
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-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate (CID 135258008) is diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1-c1ccc(C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is QTEBJAZORGYQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-4-28-17(26)15(18(27)29-5-2)11-23-16-10-12(3)24-25(16)14-8-6-13(7-9-14)19(20,21)22/h6-11,23H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 411.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 135258008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).