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

C24H17BrN2O4 — CID 126098723

IUPAC2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C24H17BrN2O4/c25-20-14-16(11-12-21(20)31-15-22(28)29)13-19-23(17-7-3-1-4-8-17)26-27(24(19)30)18-9-5-2-6-10-18/h1-14H,15H2,(H,28,29)/b19-13-
InChIKeyUZZWOCOURCSOIP-UYRXBGFRSA-N
MW477.31 g/mol
LogP4.75
Rot. Bonds6

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

2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126098723) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID126098723
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br
InChIInChI=1S/C24H17BrN2O4/c25-20-14-16(11-12-21(20)31-15-22(28)29)13-19-23(17-7-3-1-4-8-17)26-27(24(19)30)18-9-5-2-6-10-18/h1-14H,15H2,(H,28,29)/b19-13-
InChIKeyUZZWOCOURCSOIP-UYRXBGFRSA-N
XLogP4.75
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.75
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-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057
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
2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 162668748
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4313647
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (CID 126098723) is 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is UZZWOCOURCSOIP-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c25-20-14-16(11-12-21(20)31-15-22(28)29)13-19-23(17-7-3-1-4-8-17)26-27(24(19)30)18-9-5-2-6-10-18/h1-14H,15H2,(H,28,29)/b19-13-.
What are the key properties of 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 477.31 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126098723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).