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

C19H16BrClN2O3 — CID 3521081

IUPAC4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)Oc1c(Br)cc(Cl)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H16BrClN2O3/c1-11(2)26-17-12(8-13(21)10-16(17)20)9-15-18(24)22-23(19(15)25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,24)
InChIKeyMAPNCGKCKBXNBE-UHFFFAOYSA-N
MW435.71 g/mol
LogP4.35
Rot. Bonds4

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

4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3521081) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3521081
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)Oc1c(Br)cc(Cl)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H16BrClN2O3/c1-11(2)26-17-12(8-13(21)10-16(17)20)9-15-18(24)22-23(19(15)25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,24)
InChIKeyMAPNCGKCKBXNBE-UHFFFAOYSA-N
XLogP4.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.35
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'}

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Related Compounds

4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404206
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126404052
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4Z)-4-[(3-iodo-4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551951
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4237537

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3521081) is 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CC(C)Oc1c(Br)cc(Cl)cc1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MAPNCGKCKBXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-11(2)26-17-12(8-13(21)10-16(17)20)9-15-18(24)22-23(19(15)25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,24).
What are the key properties of 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 435.71 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3521081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).