2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid

C19H14BrN3O7 — CID 4691061

IUPAC2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
SMILESCC(Oc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H14BrN3O7/c1-10(19(26)27)30-16-11(7-12(20)9-15(16)23(28)29)8-14-17(24)21-22(18(14)25)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,24)(H,26,27)
InChIKeyJGTRCIOOCILPJZ-UHFFFAOYSA-N
MW476.24 g/mol
LogP2.67
Rot. Bonds6

About 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid

2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid (PubChem CID 4691061) has the molecular formula C19H14BrN3O7 and a molecular weight of 476.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
PubChem CID4691061
Molecular FormulaC19H14BrN3O7
Molecular Weight476.24 g/mol
Exact Mass475.00
IUPAC Name2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
SMILESCC(Oc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H14BrN3O7/c1-10(19(26)27)30-16-11(7-12(20)9-15(16)23(28)29)8-14-17(24)21-22(18(14)25)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,24)(H,26,27)
InChIKeyJGTRCIOOCILPJZ-UHFFFAOYSA-N
XLogP2.67
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid 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

ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 124551029
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
[2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126410739
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
CID 3552986
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3960932
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid (CID 4691061) is 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid is CC(Oc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid?
The InChIKey is JGTRCIOOCILPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O7/c1-10(19(26)27)30-16-11(7-12(20)9-15(16)23(28)29)8-14-17(24)21-22(18(14)25)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,24)(H,26,27).
What are the key properties of 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid?
2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 476.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 4691061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).