4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C19H16Br2N2O3 — CID 1221892

IUPAC4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c(Br)c(Br)c1OC
InChIInChI=1S/C19H16Br2N2O3/c1-11-14(19(24)23(22-11)13-7-5-4-6-8-13)9-12-10-15(25-2)18(26-3)17(21)16(12)20/h4-10H,1-3H3
InChIKeyLADSBEZFWSUKCX-UHFFFAOYSA-N
MW480.16 g/mol
LogP5.03
Rot. Bonds4

About 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1221892) has the molecular formula C19H16Br2N2O3 and a molecular weight of 480.16 g/mol. Its IUPAC name is 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1221892
Molecular FormulaC19H16Br2N2O3
Molecular Weight480.16 g/mol
Exact Mass477.95
IUPAC Name4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c(Br)c(Br)c1OC
InChIInChI=1S/C19H16Br2N2O3/c1-11-14(19(24)23(22-11)13-7-5-4-6-8-13)9-12-10-15(25-2)18(26-3)17(21)16(12)20/h4-10H,1-3H3
InChIKeyLADSBEZFWSUKCX-UHFFFAOYSA-N
XLogP5.03
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.16
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655947
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1221892) is 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c(Br)c(Br)c1OC.
What is the InChIKey of 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LADSBEZFWSUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O3/c1-11-14(19(24)23(22-11)13-7-5-4-6-8-13)9-12-10-15(25-2)18(26-3)17(21)16(12)20/h4-10H,1-3H3.
What are the key properties of 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 480.16 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1221892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).