diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate

C17H17F2N3O4 — CID 146500504

IUPACdiethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccnn1-c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C17H17F2N3O4/c1-3-25-16(23)11(17(24)26-4-2)10-20-14-8-9-21-22(14)15-12(18)6-5-7-13(15)19/h5-10,20H,3-4H2,1-2H3
InChIKeyLNQRALBBXRYUER-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.57
Rot. Bonds7

About diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 146500504) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID146500504
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Namediethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccnn1-c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C17H17F2N3O4/c1-3-25-16(23)11(17(24)26-4-2)10-20-14-8-9-21-22(14)15-12(18)6-5-7-13(15)19/h5-10,20H,3-4H2,1-2H3
InChIKeyLNQRALBBXRYUER-UHFFFAOYSA-N
XLogP2.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.57
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-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate (CID 146500504) is diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccnn1-c1c(F)cccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is LNQRALBBXRYUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-3-25-16(23)11(17(24)26-4-2)10-20-14-8-9-21-22(14)15-12(18)6-5-7-13(15)19/h5-10,20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 365.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(2,6-difluorophenyl)pyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 146500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).