(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C25H20Br2N2O2 — CID 126093843

IUPAC(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C25H20Br2N2O2/c1-2-13-31-24-21(26)15-17(16-22(24)27)14-20-23(18-9-5-3-6-10-18)28-29(25(20)30)19-11-7-4-8-12-19/h3-12,14-16H,2,13H2,1H3/b20-14-
InChIKeyYXCDWPRGRNHHEL-ZHZULCJRSA-N
MW540.26 g/mol
LogP6.83
Rot. Bonds6

About (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126093843) has the molecular formula C25H20Br2N2O2 and a molecular weight of 540.26 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID126093843
Molecular FormulaC25H20Br2N2O2
Molecular Weight540.26 g/mol
Exact Mass537.99
IUPAC Name(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C25H20Br2N2O2/c1-2-13-31-24-21(26)15-17(16-22(24)27)14-20-23(18-9-5-3-6-10-18)28-29(25(20)30)19-11-7-4-8-12-19/h3-12,14-16H,2,13H2,1H3/b20-14-
InChIKeyYXCDWPRGRNHHEL-ZHZULCJRSA-N
XLogP6.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 56.83
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-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126087230
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126091463
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 126093843) is (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is CCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is YXCDWPRGRNHHEL-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H20Br2N2O2/c1-2-13-31-24-21(26)15-17(16-22(24)27)14-20-23(18-9-5-3-6-10-18)28-29(25(20)30)19-11-7-4-8-12-19/h3-12,14-16H,2,13H2,1H3/b20-14-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 540.26 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126093843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).