[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate

C21H13BrN2O5 — CID 5039815

IUPAC[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H13BrN2O5/c22-14-8-9-17(29-21(27)18-7-4-10-28-18)13(11-14)12-16-19(25)23-24(20(16)26)15-5-2-1-3-6-15/h1-12H,(H,23,25)
InChIKeyUHWMQSFOGHSWKY-UHFFFAOYSA-N
MW453.25 g/mol
LogP3.72
Rot. Bonds4

About [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 5039815) has the molecular formula C21H13BrN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID5039815
Molecular FormulaC21H13BrN2O5
Molecular Weight453.25 g/mol
Exact Mass452.00
IUPAC Name[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H13BrN2O5/c22-14-8-9-17(29-21(27)18-7-4-10-28-18)13(11-14)12-16-19(25)23-24(20(16)26)15-5-2-1-3-6-15/h1-12H,(H,23,25)
InChIKeyUHWMQSFOGHSWKY-UHFFFAOYSA-N
XLogP3.72
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5127698
[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126411632
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 46497812
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2896757
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
CID 3503707
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate (CID 5039815) is [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Br)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is UHWMQSFOGHSWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O5/c22-14-8-9-17(29-21(27)18-7-4-10-28-18)13(11-14)12-16-19(25)23-24(20(16)26)15-5-2-1-3-6-15/h1-12H,(H,23,25).
What are the key properties of [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 453.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5039815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).