diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

C18H19F2N3O4 — CID 146500500

IUPACdiethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C18H19F2N3O4/c1-4-26-17(24)12(18(25)27-5-2)10-21-15-9-11(3)22-23(15)16-13(19)7-6-8-14(16)20/h6-10,21H,4-5H2,1-3H3
InChIKeyPDHMADNEUBFREQ-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.88
Rot. Bonds7

About diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 146500500) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID146500500
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Namediethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1-c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C18H19F2N3O4/c1-4-26-17(24)12(18(25)27-5-2)10-21-15-9-11(3)22-23(15)16-13(19)7-6-8-14(16)20/h6-10,21H,4-5H2,1-3H3
InChIKeyPDHMADNEUBFREQ-UHFFFAOYSA-N
XLogP2.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.88
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)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (CID 146500500) is diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1-c1c(F)cccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is PDHMADNEUBFREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-4-26-17(24)12(18(25)27-5-2)10-21-15-9-11(3)22-23(15)16-13(19)7-6-8-14(16)20/h6-10,21H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(2,6-difluorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 379.36 g/mol, XLogP of 2.88, 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)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 146500500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).