(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C15H11BrN2OS — CID 6269547

IUPAC(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1
InChIInChI=1S/C15H11BrN2OS/c1-10-13(9-12-7-8-14(16)20-12)15(19)18(17-10)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-
InChIKeyOAJKHSVQAPNONI-LCYFTJDESA-N
MW347.24 g/mol
LogP4.32
Rot. Bonds2

About (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6269547) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6269547
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1
InChIInChI=1S/C15H11BrN2OS/c1-10-13(9-12-7-8-14(16)20-12)15(19)18(17-10)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-
InChIKeyOAJKHSVQAPNONI-LCYFTJDESA-N
XLogP4.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6269547) is (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1.
What is the InChIKey of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OAJKHSVQAPNONI-LCYFTJDESA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-10-13(9-12-7-8-14(16)20-12)15(19)18(17-10)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-.
What are the key properties of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 347.24 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6269547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).