(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one

C17H13BrN2O3 — CID 135699628

IUPAC(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1O
InChIInChI=1S/C17H13BrN2O3/c1-10-15(7-11-5-6-14(21)9-16(11)22)17(23)20(19-10)13-4-2-3-12(18)8-13/h2-9,21-22H,1H3/b15-7-
InChIKeyCBQRBFZAVSFOJL-CHHVJCJISA-N
MW373.21 g/mol
LogP3.67
Rot. Bonds2

About (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135699628) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135699628
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1O
InChIInChI=1S/C17H13BrN2O3/c1-10-15(7-11-5-6-14(21)9-16(11)22)17(23)20(19-10)13-4-2-3-12(18)8-13/h2-9,21-22H,1H3/b15-7-
InChIKeyCBQRBFZAVSFOJL-CHHVJCJISA-N
XLogP3.67
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135699628) is (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1O.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is CBQRBFZAVSFOJL-CHHVJCJISA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-10-15(7-11-5-6-14(21)9-16(11)22)17(23)20(19-10)13-4-2-3-12(18)8-13/h2-9,21-22H,1H3/b15-7-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 373.21 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135699628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).