cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)

C25H26FeN2O2 — CID 50930708

IUPACcyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
SMILESCCOC(=O)/C=C(\C)N1[N-]C(=C2C=CC=C2)CC1c1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H21N2O2.C5H5.Fe/c1-3-24-20(23)13-15(2)22-19(17-11-5-4-6-12-17)14-18(21-22)16-9-7-8-10-16;1-2-4-5-3-1;/h4-13,19H,3,14H2,1-2H3;1-5H;/q2*-1;+2/b15-13+;;
InChIKeyJAHJFECRGDUNPB-MURRALTGSA-N
MW442.34 g/mol
LogP5.97
Rot. Bonds4

About cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)

cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+) (PubChem CID 50930708) has the molecular formula C25H26FeN2O2 and a molecular weight of 442.34 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
PubChem CID50930708
Molecular FormulaC25H26FeN2O2
Molecular Weight442.34 g/mol
Exact Mass442.13
IUPAC Namecyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
SMILESCCOC(=O)/C=C(\C)N1[N-]C(=C2C=CC=C2)CC1c1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H21N2O2.C5H5.Fe/c1-3-24-20(23)13-15(2)22-19(17-11-5-4-6-12-17)14-18(21-22)16-9-7-8-10-16;1-2-4-5-3-1;/h4-13,19H,3,14H2,1-2H3;1-5H;/q2*-1;+2/b15-13+;;
InChIKeyJAHJFECRGDUNPB-MURRALTGSA-N
XLogP5.97
TPSA43.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+) (CID 50930708) is cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+) is CCOC(=O)/C=C(\C)N1[N-]C(=C2C=CC=C2)CC1c1ccccc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)?
The InChIKey is JAHJFECRGDUNPB-MURRALTGSA-N. The full InChI is InChI=1S/C20H21N2O2.C5H5.Fe/c1-3-24-20(23)13-15(2)22-19(17-11-5-4-6-12-17)14-18(21-22)16-9-7-8-10-16;1-2-4-5-3-1;/h4-13,19H,3,14H2,1-2H3;1-5H;/q2*-1;+2/b15-13+;;.
What are the key properties of cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)?
cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+) has a molecular weight of 442.34 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+) is sourced from PubChem (CID 50930708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).