4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione

C9H9N3O2 — CID 90730537

IUPAC4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione
SMILESCC(=C1C(=O)NNC1=O)c1ccc[nH]1
InChIInChI=1S/C9H9N3O2/c1-5(6-3-2-4-10-6)7-8(13)11-12-9(7)14/h2-4,10H,1H3,(H,11,13)(H,12,14)
InChIKeyJDTNQMKMNMIPCO-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.05
Rot. Bonds1

About 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione

4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione (PubChem CID 90730537) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione
PubChem CID90730537
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione
SMILESCC(=C1C(=O)NNC1=O)c1ccc[nH]1
InChIInChI=1S/C9H9N3O2/c1-5(6-3-2-4-10-6)7-8(13)11-12-9(7)14/h2-4,10H,1H3,(H,11,13)(H,12,14)
InChIKeyJDTNQMKMNMIPCO-UHFFFAOYSA-N
XLogP-0.05
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', '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 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione?
The IUPAC name of 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione (CID 90730537) is 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione is CC(=C1C(=O)NNC1=O)c1ccc[nH]1.
What is the InChIKey of 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione?
The InChIKey is JDTNQMKMNMIPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-5(6-3-2-4-10-6)7-8(13)11-12-9(7)14/h2-4,10H,1H3,(H,11,13)(H,12,14).
What are the key properties of 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione?
4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione has a molecular weight of 191.19 g/mol, XLogP of -0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 90730537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).