4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C18H15BrN2O3 — CID 1047386

IUPAC4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-15(19)17(22)16(10-12)24-2)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3
InChIKeyIVQPKLDOZSUSJC-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.97
Rot. Bonds3

About 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1047386) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1047386
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-15(19)17(22)16(10-12)24-2)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3
InChIKeyIVQPKLDOZSUSJC-UHFFFAOYSA-N
XLogP3.97
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

CID 5386459
CID 5386459
CID 5286689
CID 5286689
CID 1108979
CID 1108979
CID 135433184
CID 135433184
CID 5759005
CID 5759005
CID 5340726
CID 5340726
CID 6525558
CID 6525558
CID 125979282
CID 125979282
CID 135810472
CID 135810472
CID 135511554
CID 135511554
CID 135533680
CID 135533680
CID 5435329
CID 5435329

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1047386) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1O.
What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is IVQPKLDOZSUSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-15(19)17(22)16(10-12)24-2)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3.
What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 387.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1047386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).