(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one

C30H22BrFN2O3 — CID 126091463

IUPAC(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C30H22BrFN2O3/c1-36-27-18-21(17-26(31)29(27)37-19-20-12-14-23(32)15-13-20)16-25-28(22-8-4-2-5-9-22)33-34(30(25)35)24-10-6-3-7-11-24/h2-18H,19H2,1H3/b25-16-
InChIKeyWOLOBCXMDJPJIQ-XYGWBWBKSA-N
MW557.42 g/mol
LogP7.01
Rot. Bonds7

About (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126091463) has the molecular formula C30H22BrFN2O3 and a molecular weight of 557.42 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID126091463
Molecular FormulaC30H22BrFN2O3
Molecular Weight557.42 g/mol
Exact Mass556.08
IUPAC Name(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C30H22BrFN2O3/c1-36-27-18-21(17-26(31)29(27)37-19-20-12-14-23(32)15-13-20)16-25-28(22-8-4-2-5-9-22)33-34(30(25)35)24-10-6-3-7-11-24/h2-18H,19H2,1H3/b25-16-
InChIKeyWOLOBCXMDJPJIQ-XYGWBWBKSA-N
XLogP7.01
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 57.01
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

(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126087230
(4Z)-4-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126087253
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126093706
(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872813
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44807688
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126092447
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871505
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126091463) is (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is WOLOBCXMDJPJIQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H22BrFN2O3/c1-36-27-18-21(17-26(31)29(27)37-19-20-12-14-23(32)15-13-20)16-25-28(22-8-4-2-5-9-22)33-34(30(25)35)24-10-6-3-7-11-24/h2-18H,19H2,1H3/b25-16-.
What are the key properties of (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 557.42 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126091463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).