4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C19H17BrN2O3 — CID 5030227

IUPAC4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)Oc1ccc(Br)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H17BrN2O3/c1-12(2)25-17-9-8-14(20)10-13(17)11-16-18(23)21-22(19(16)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23)
InChIKeyJZWJCOWQGFDPGC-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.70
Rot. Bonds4

About 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5030227) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID5030227
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)Oc1ccc(Br)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H17BrN2O3/c1-12(2)25-17-9-8-14(20)10-13(17)11-16-18(23)21-22(19(16)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23)
InChIKeyJZWJCOWQGFDPGC-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(3-iodo-4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551951
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5039815
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 46497812
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126411632
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 91972506
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403991
2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
CID 4691061

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5030227) is 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CC(C)Oc1ccc(Br)cc1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is JZWJCOWQGFDPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12(2)25-17-9-8-14(20)10-13(17)11-16-18(23)21-22(19(16)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23).
What are the key properties of 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 401.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).