(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione

C16H10BrFN2O2 — CID 1007416

IUPAC(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C16H10BrFN2O2/c17-11-3-7-13(8-4-11)20-16(22)14(15(21)19-20)9-10-1-5-12(18)6-2-10/h1-9H,(H,19,21)/b14-9-
InChIKeyUXTQDDPMWCKPPN-ZROIWOOFSA-N
MW361.17 g/mol
LogP3.05
Rot. Bonds2

About (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1007416) has the molecular formula C16H10BrFN2O2 and a molecular weight of 361.17 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1007416
Molecular FormulaC16H10BrFN2O2
Molecular Weight361.17 g/mol
Exact Mass359.99
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C16H10BrFN2O2/c17-11-3-7-13(8-4-11)20-16(22)14(15(21)19-20)9-10-1-5-12(18)6-2-10/h1-9H,(H,19,21)/b14-9-
InChIKeyUXTQDDPMWCKPPN-ZROIWOOFSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione (CID 1007416) is (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(F)cc1.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is UXTQDDPMWCKPPN-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10BrFN2O2/c17-11-3-7-13(8-4-11)20-16(22)14(15(21)19-20)9-10-1-5-12(18)6-2-10/h1-9H,(H,19,21)/b14-9-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 361.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1007416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).