2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid

C24H16Br2N2O4 — CID 126084590

IUPAC2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C24H16Br2N2O4/c25-19-12-15(13-20(26)23(19)32-14-21(29)30)11-18-22(16-7-3-1-4-8-16)27-28(24(18)31)17-9-5-2-6-10-17/h1-13H,14H2,(H,29,30)/b18-11-
InChIKeyHMLRRXPPMWHUMD-WQRHYEAKSA-N
MW556.21 g/mol
LogP5.51
Rot. Bonds6

About 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126084590) has the molecular formula C24H16Br2N2O4 and a molecular weight of 556.21 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID126084590
Molecular FormulaC24H16Br2N2O4
Molecular Weight556.21 g/mol
Exact Mass553.95
IUPAC Name2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C24H16Br2N2O4/c25-19-12-15(13-20(26)23(19)32-14-21(29)30)11-18-22(16-7-3-1-4-8-16)27-28(24(18)31)17-9-5-2-6-10-17/h1-13H,14H2,(H,29,30)/b18-11-
InChIKeyHMLRRXPPMWHUMD-WQRHYEAKSA-N
XLogP5.51
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.21
LogP ≤ 55.51
H-Bond Donors ≤ 51
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

2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057
2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 162668748
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126091463
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (CID 126084590) is 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is HMLRRXPPMWHUMD-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H16Br2N2O4/c25-19-12-15(13-20(26)23(19)32-14-21(29)30)11-18-22(16-7-3-1-4-8-16)27-28(24(18)31)17-9-5-2-6-10-17/h1-13H,14H2,(H,29,30)/b18-11-.
What are the key properties of 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 556.21 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126084590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).