(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C22H23BrN2O2 — CID 27526337

IUPAC(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC[C@H](C)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIInChI=1S/C22H23BrN2O2/c1-4-15(2)14-27-21-11-10-17(13-20(21)23)12-19-16(3)24-25(22(19)26)18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3/b19-12-/t15-/m0/s1
InChIKeyUASYUVIHYUYAAC-CCRNYGKSSA-N
MW427.34 g/mol
LogP5.68
Rot. Bonds6

About (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 27526337) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID27526337
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC[C@H](C)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIInChI=1S/C22H23BrN2O2/c1-4-15(2)14-27-21-11-10-17(13-20(21)23)12-19-16(3)24-25(22(19)26)18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3/b19-12-/t15-/m0/s1
InChIKeyUASYUVIHYUYAAC-CCRNYGKSSA-N
XLogP5.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.68
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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Related Compounds

(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 7314860
4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4313647
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3948330
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1327439
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1324465
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 27526337) is (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC[C@H](C)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br.
What is the InChIKey of (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UASYUVIHYUYAAC-CCRNYGKSSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-4-15(2)14-27-21-11-10-17(13-20(21)23)12-19-16(3)24-25(22(19)26)18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3/b19-12-/t15-/m0/s1.
What are the key properties of (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 427.34 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 27526337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).